REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPAYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 L N 2.442 123.738 121.223 0.122 0.000 2.611 2 L HA 0.156 4.452 4.340 -0.073 0.000 0.229 2 L C 0.449 177.361 176.870 0.071 0.000 1.137 2 L CA -0.256 54.650 54.840 0.109 0.000 0.901 2 L CB -0.856 41.292 42.059 0.150 0.000 1.098 2 L HN 0.384 nan 8.230 nan 0.000 0.456 3 N N 1.230 119.971 118.700 0.069 0.000 2.292 3 N HA -0.051 4.645 4.740 -0.073 0.000 0.258 3 N C -0.388 175.151 175.510 0.048 0.000 1.261 3 N CA 0.548 53.636 53.050 0.064 0.000 0.845 3 N CB 0.574 39.090 38.487 0.050 0.000 1.064 3 N HN -0.087 nan 8.380 nan 0.000 0.471 4 T N 1.278 115.885 114.554 0.090 0.000 2.893 4 T HA 0.359 4.665 4.350 -0.073 0.000 0.293 4 T C -0.433 174.386 174.700 0.197 0.000 1.027 4 T CA -0.515 61.642 62.100 0.094 0.000 0.988 4 T CB 1.629 70.530 68.868 0.056 0.000 1.043 4 T HN 0.474 nan 8.240 nan 0.000 0.461 5 T N 3.181 117.827 114.554 0.153 0.000 2.779 5 T HA 0.684 4.991 4.350 -0.073 0.000 0.280 5 T C -1.360 173.522 174.700 0.302 0.000 0.987 5 T CA -0.425 61.787 62.100 0.186 0.000 0.966 5 T CB 0.265 69.173 68.868 0.066 0.000 0.933 5 T HN 0.479 nan 8.240 nan 0.000 0.442 6 F N 2.244 122.340 119.950 0.243 0.000 2.596 6 F HA 0.528 5.010 4.527 -0.074 0.000 0.311 6 F C 0.143 176.092 175.800 0.249 0.000 1.116 6 F CA -0.413 57.714 58.000 0.212 0.000 0.957 6 F CB 1.176 40.271 39.000 0.157 0.000 1.250 6 F HN 0.785 nan 8.300 nan 0.000 0.444 7 A N 4.241 126.768 122.820 -0.488 0.000 2.783 7 A HA -0.281 3.996 4.320 -0.073 0.000 0.292 7 A C 0.834 178.363 177.584 -0.092 0.000 1.495 7 A CA 1.233 53.084 52.037 -0.311 0.000 0.787 7 A CB -2.342 16.505 19.000 -0.257 0.000 1.017 7 A HN 1.391 nan 8.150 nan 0.000 0.516 8 N N -3.723 114.941 118.700 -0.061 0.000 2.708 8 N HA -0.215 4.482 4.740 -0.073 0.000 0.251 8 N C 0.100 175.575 175.510 -0.058 0.000 1.123 8 N CA 1.830 54.850 53.050 -0.049 0.000 0.739 8 N CB -1.613 36.835 38.487 -0.065 0.000 1.113 8 N HN 2.072 nan 8.380 nan 0.000 0.561 9 A N -0.050 122.751 122.820 -0.032 0.000 2.384 9 A HA 0.704 4.981 4.320 -0.073 0.000 0.312 9 A C -0.073 177.375 177.584 -0.227 0.000 1.113 9 A CA -0.635 51.303 52.037 -0.166 0.000 0.779 9 A CB 1.720 20.574 19.000 -0.243 0.000 1.307 9 A HN 0.099 nan 8.150 nan 0.000 0.436 10 K N 0.545 120.697 120.400 -0.412 0.000 2.182 10 K HA 0.637 4.913 4.320 -0.073 0.000 0.262 10 K C -1.780 174.477 176.600 -0.572 0.000 0.957 10 K CA -0.001 56.105 56.287 -0.301 0.000 0.842 10 K CB 1.455 33.866 32.500 -0.149 0.000 1.099 10 K HN 0.531 nan 8.250 nan 0.000 0.438 11 F N -0.142 119.833 119.950 0.043 0.000 2.563 11 F HA 0.318 4.802 4.527 -0.072 0.000 0.316 11 F C 1.020 176.834 175.800 0.025 0.000 1.076 11 F CA -0.864 57.159 58.000 0.038 0.000 0.921 11 F CB 1.737 40.758 39.000 0.034 0.000 1.209 11 F HN 0.614 nan 8.300 nan 0.000 0.462 12 A N 2.054 124.994 122.820 0.201 0.000 1.969 12 A HA -0.011 4.265 4.320 -0.073 0.000 0.218 12 A C 0.317 177.982 177.584 0.135 0.000 1.169 12 A CA 1.906 54.023 52.037 0.132 0.000 0.635 12 A CB -0.889 18.178 19.000 0.111 0.000 0.810 12 A HN 0.888 nan 8.150 nan 0.000 0.445 13 N N -3.750 115.039 118.700 0.148 0.000 2.823 13 N HA 0.371 5.067 4.740 -0.073 0.000 0.251 13 N C -2.805 172.694 175.510 -0.018 0.000 1.392 13 N CA -1.157 51.953 53.050 0.100 0.000 0.864 13 N CB 1.003 39.615 38.487 0.208 0.000 1.481 13 N HN -0.189 nan 8.380 nan 0.000 0.508 14 P HA 0.116 nan 4.420 nan 0.000 0.241 14 P C -0.622 176.391 177.300 -0.478 0.000 1.191 14 P CA 0.395 63.242 63.100 -0.422 0.000 0.771 14 P CB 0.001 31.403 31.700 -0.497 0.000 0.929 15 F N 1.143 121.041 119.950 -0.086 0.000 2.484 15 F HA 0.320 4.804 4.527 -0.072 0.000 0.360 15 F C 1.296 177.004 175.800 -0.153 0.000 1.101 15 F CA 0.357 58.341 58.000 -0.028 0.000 1.251 15 F CB 0.168 39.288 39.000 0.199 0.000 1.132 15 F HN -0.207 nan 8.300 nan 0.000 0.570 16 M N 2.296 121.963 119.600 0.112 0.000 2.755 16 M HA 0.316 4.752 4.480 -0.073 0.000 0.273 16 M C -0.825 175.595 176.300 0.199 0.000 1.278 16 M CA -1.199 54.061 55.300 -0.067 0.000 0.819 16 M CB 2.100 34.517 32.600 -0.306 0.000 1.694 16 M HN 0.544 nan 8.290 nan 0.000 0.460 17 N N 0.905 119.702 118.700 0.161 0.000 2.445 17 N HA 0.598 5.294 4.740 -0.073 0.000 0.264 17 N C -1.131 174.425 175.510 0.077 0.000 1.227 17 N CA -0.482 52.709 53.050 0.235 0.000 0.963 17 N CB 1.018 39.632 38.487 0.212 0.000 1.188 17 N HN 0.715 nan 8.380 nan 0.000 0.491 18 A N 0.340 123.205 122.820 0.074 0.000 2.310 18 A HA 0.332 4.609 4.320 -0.073 0.000 0.299 18 A C 0.447 178.057 177.584 0.042 0.000 1.147 18 A CA -0.658 51.400 52.037 0.035 0.000 0.818 18 A CB 0.249 19.277 19.000 0.047 0.000 1.096 18 A HN 0.742 nan 8.150 nan 0.000 0.495 19 S N 0.589 116.305 115.700 0.026 0.000 2.558 19 S HA 0.400 4.827 4.470 -0.073 0.000 0.288 19 S C 1.504 176.120 174.600 0.026 0.000 1.318 19 S CA 1.379 59.590 58.200 0.019 0.000 1.056 19 S CB 0.051 63.261 63.200 0.017 0.000 0.853 19 S HN 2.406 nan 8.310 nan 0.000 0.505 20 G N 2.523 111.329 108.800 0.009 0.000 2.258 20 G HA2 -0.211 3.705 3.960 -0.073 0.000 0.233 20 G HA3 -0.211 3.705 3.960 -0.073 0.000 0.233 20 G C -0.073 174.854 174.900 0.044 0.000 1.006 20 G CA 0.046 45.160 45.100 0.023 0.000 0.620 20 G HN 1.104 nan 8.290 nan 0.000 0.511 21 V N 0.248 120.200 119.914 0.064 0.000 2.384 21 V HA 0.644 4.721 4.120 -0.073 0.000 0.287 21 V C 0.752 176.911 176.094 0.108 0.000 1.020 21 V CA 0.344 62.693 62.300 0.081 0.000 0.850 21 V CB 1.137 33.033 31.823 0.122 0.000 0.987 21 V HN 0.657 nan 8.190 nan 0.000 0.436 22 H N 2.852 121.874 119.070 -0.079 0.000 2.770 22 H HA -0.218 4.295 4.556 -0.073 0.000 0.309 22 H C 0.616 175.920 175.328 -0.040 0.000 1.206 22 H CA 0.969 56.971 56.048 -0.076 0.000 1.147 22 H CB -0.680 29.050 29.762 -0.053 0.000 1.422 22 H HN 1.006 nan 8.280 nan 0.000 0.420 23 C N -2.261 117.049 119.300 0.018 0.000 3.607 23 C HA 0.378 4.794 4.460 -0.073 0.000 0.304 23 C C 1.612 176.614 174.990 0.020 0.000 2.634 23 C CA -0.215 58.820 59.018 0.028 0.000 1.594 23 C CB -1.076 26.691 27.740 0.046 0.000 3.304 23 C HN 0.526 nan 8.230 nan 0.000 0.392 24 M N 3.344 122.948 119.600 0.006 0.000 2.248 24 M HA 0.177 4.613 4.480 -0.073 0.000 0.265 24 M C 1.149 177.548 176.300 0.166 0.000 1.079 24 M CA 2.330 57.673 55.300 0.072 0.000 1.150 24 M CB -0.094 32.495 32.600 -0.018 0.000 1.366 24 M HN 0.667 nan 8.290 nan 0.000 0.433 25 T N -2.889 111.705 114.554 0.067 0.000 2.940 25 T HA 0.447 4.753 4.350 -0.073 0.000 0.288 25 T C 1.198 175.910 174.700 0.020 0.000 1.045 25 T CA -0.752 61.411 62.100 0.105 0.000 1.018 25 T CB 0.685 69.564 68.868 0.019 0.000 1.151 25 T HN 0.214 nan 8.240 nan 0.000 0.529 26 I N 0.335 120.911 120.570 0.011 0.000 2.208 26 I HA -0.140 3.987 4.170 -0.073 0.000 0.245 26 I C 2.839 178.881 176.117 -0.125 0.000 1.097 26 I CA 1.690 62.855 61.300 -0.225 0.000 1.363 26 I CB -0.310 37.628 38.000 -0.104 0.000 1.051 26 I HN 0.881 nan 8.210 nan 0.000 0.413 27 E N 0.978 121.154 120.200 -0.041 0.000 2.077 27 E HA -0.265 4.042 4.350 -0.073 0.000 0.193 27 E C 1.686 178.261 176.600 -0.042 0.000 0.989 27 E CA 1.622 58.005 56.400 -0.028 0.000 0.800 27 E CB 0.100 29.787 29.700 -0.023 0.000 0.746 27 E HN 0.407 nan 8.360 nan 0.000 0.452 28 D N 0.432 120.790 120.400 -0.070 0.000 2.097 28 D HA -0.167 4.429 4.640 -0.073 0.000 0.195 28 D C 2.146 178.445 176.300 -0.001 0.000 0.989 28 D CA 0.933 54.899 54.000 -0.057 0.000 0.827 28 D CB -0.274 40.449 40.800 -0.129 0.000 0.966 28 D HN 0.264 nan 8.370 nan 0.000 0.456 29 L N 0.941 122.099 121.223 -0.110 0.000 2.083 29 L HA -0.145 4.152 4.340 -0.073 0.000 0.209 29 L C 2.349 179.080 176.870 -0.231 0.000 1.083 29 L CA 0.977 55.700 54.840 -0.194 0.000 0.752 29 L CB -0.303 41.539 42.059 -0.362 0.000 0.899 29 L HN -0.070 nan 8.230 nan 0.000 0.433 30 E N 0.225 120.372 120.200 -0.088 0.000 2.204 30 E HA -0.178 4.129 4.350 -0.073 0.000 0.194 30 E C 2.023 178.580 176.600 -0.072 0.000 0.989 30 E CA 0.866 57.254 56.400 -0.020 0.000 0.824 30 E CB -0.010 29.719 29.700 0.048 0.000 0.756 30 E HN 0.581 nan 8.360 nan 0.000 0.477 31 E N 0.394 120.565 120.200 -0.049 0.000 2.107 31 E HA -0.065 4.241 4.350 -0.073 0.000 0.191 31 E C 2.239 178.769 176.600 -0.117 0.000 0.982 31 E CA 0.419 56.804 56.400 -0.024 0.000 0.809 31 E CB 0.004 29.768 29.700 0.108 0.000 0.756 31 E HN 0.212 nan 8.360 nan 0.000 0.459 32 L N 0.963 122.056 121.223 -0.216 0.000 2.109 32 L HA -0.138 4.159 4.340 -0.073 0.000 0.207 32 L C 2.617 179.219 176.870 -0.447 0.000 1.086 32 L CA 0.984 55.617 54.840 -0.346 0.000 0.760 32 L CB -0.296 41.513 42.059 -0.417 0.000 0.910 32 L HN 0.046 nan 8.230 nan 0.000 0.437 33 K N 0.656 120.732 120.400 -0.541 0.000 2.057 33 K HA -0.164 4.112 4.320 -0.073 0.000 0.207 33 K C 2.043 178.586 176.600 -0.094 0.000 1.049 33 K CA 1.365 57.485 56.287 -0.279 0.000 0.931 33 K CB -0.037 32.397 32.500 -0.110 0.000 0.714 33 K HN 0.260 nan 8.250 nan 0.000 0.440 34 A N 0.930 123.698 122.820 -0.086 0.000 2.119 34 A HA -0.022 4.255 4.320 -0.073 0.000 0.217 34 A C 1.249 178.812 177.584 -0.034 0.000 1.153 34 A CA 0.889 52.905 52.037 -0.036 0.000 0.692 34 A CB -0.410 18.577 19.000 -0.021 0.000 0.799 34 A HN 0.518 nan 8.150 nan 0.000 0.458 35 S N -1.108 114.553 115.700 -0.065 0.000 2.640 35 S HA 0.172 4.598 4.470 -0.073 0.000 0.262 35 S C 0.620 175.195 174.600 -0.042 0.000 1.232 35 S CA -0.259 57.922 58.200 -0.030 0.000 0.988 35 S CB 0.299 63.499 63.200 -0.000 0.000 1.034 35 S HN 0.306 nan 8.310 nan 0.000 0.569 36 Q N 0.064 119.869 119.800 0.009 0.000 2.365 36 Q HA 0.324 4.621 4.340 -0.073 0.000 0.203 36 Q C 0.669 176.622 176.000 -0.077 0.000 0.929 36 Q CA 0.266 56.078 55.803 0.015 0.000 0.948 36 Q CB -0.608 28.181 28.738 0.084 0.000 1.043 36 Q HN 0.780 nan 8.270 nan 0.000 0.505 37 A N 0.200 122.768 122.820 -0.420 0.000 2.540 37 A HA 0.286 4.563 4.320 -0.073 0.000 0.239 37 A C 1.502 178.968 177.584 -0.196 0.000 1.061 37 A CA 0.658 52.269 52.037 -0.710 0.000 0.758 37 A CB 0.222 18.418 19.000 -1.340 0.000 0.991 37 A HN 0.359 nan 8.150 nan 0.000 0.502 38 G N 1.258 110.019 108.800 -0.064 0.000 2.422 38 G HA2 0.357 4.274 3.960 -0.073 0.000 0.218 38 G HA3 0.357 4.274 3.960 -0.073 0.000 0.218 38 G C 0.607 175.594 174.900 0.144 0.000 1.140 38 G CA 1.460 46.603 45.100 0.072 0.000 0.775 38 G HN 1.788 nan 8.290 nan 0.000 0.545 39 A N -1.660 121.159 122.820 -0.002 0.000 2.599 39 A HA 0.728 5.004 4.320 -0.073 0.000 0.290 39 A C -1.442 176.161 177.584 0.032 0.000 1.101 39 A CA -0.712 51.371 52.037 0.077 0.000 0.674 39 A CB 0.803 19.768 19.000 -0.058 0.000 1.277 39 A HN 0.833 nan 8.150 nan 0.000 0.419 40 Y N -1.609 118.673 120.300 -0.031 0.000 2.615 40 Y HA 0.859 5.366 4.550 -0.072 0.000 0.341 40 Y C -1.013 174.913 175.900 0.044 0.000 1.089 40 Y CA -1.423 56.642 58.100 -0.058 0.000 1.049 40 Y CB 1.233 39.685 38.460 -0.012 0.000 1.296 40 Y HN 0.866 nan 8.280 nan 0.000 0.470 41 I N 1.999 122.650 120.570 0.135 0.000 2.730 41 I HA 0.579 4.705 4.170 -0.073 0.000 0.298 41 I C -0.320 175.856 176.117 0.098 0.000 1.089 41 I CA -0.768 60.601 61.300 0.115 0.000 1.041 41 I CB 2.471 40.487 38.000 0.026 0.000 1.235 41 I HN 1.024 nan 8.210 nan 0.000 0.423 42 T N 2.239 116.786 114.554 -0.012 0.000 2.849 42 T HA 0.306 4.613 4.350 -0.073 0.000 0.284 42 T C -0.051 174.464 174.700 -0.308 0.000 1.004 42 T CA -0.631 61.337 62.100 -0.220 0.000 1.021 42 T CB 1.049 69.584 68.868 -0.556 0.000 1.013 42 T HN 0.577 nan 8.240 nan 0.000 0.527 43 K N 1.373 121.516 120.400 -0.428 0.000 2.436 43 K HA 0.179 4.455 4.320 -0.073 0.000 0.275 43 K C -0.013 176.336 176.600 -0.419 0.000 0.999 43 K CA 0.113 56.202 56.287 -0.329 0.000 0.980 43 K CB -0.074 32.271 32.500 -0.258 0.000 0.919 43 K HN 0.615 nan 8.250 nan 0.000 0.484 44 S N 2.575 118.160 115.700 -0.191 0.000 2.544 44 S HA 0.072 4.499 4.470 -0.073 0.000 0.290 44 S C -0.364 174.171 174.600 -0.107 0.000 1.276 44 S CA -0.086 58.046 58.200 -0.113 0.000 1.075 44 S CB -0.158 63.028 63.200 -0.023 0.000 0.849 44 S HN 0.712 nan 8.310 nan 0.000 0.494 45 S N 2.370 118.048 115.700 -0.036 0.000 2.664 45 S HA 0.825 5.251 4.470 -0.073 0.000 0.304 45 S C -0.099 174.619 174.600 0.195 0.000 1.099 45 S CA -0.904 57.365 58.200 0.115 0.000 1.003 45 S CB 1.562 64.916 63.200 0.256 0.000 1.092 45 S HN 0.694 nan 8.310 nan 0.000 0.525 46 T N -0.874 113.804 114.554 0.206 0.000 2.940 46 T HA 0.525 4.832 4.350 -0.073 0.000 0.288 46 T C 1.199 176.020 174.700 0.202 0.000 1.045 46 T CA -1.071 61.122 62.100 0.155 0.000 1.018 46 T CB 0.653 69.579 68.868 0.097 0.000 1.151 46 T HN 0.469 nan 8.240 nan 0.000 0.529 47 L N -0.240 121.053 121.223 0.116 0.000 2.013 47 L HA -0.038 4.258 4.340 -0.073 0.000 0.212 47 L C 1.076 178.039 176.870 0.155 0.000 1.073 47 L CA 1.583 56.485 54.840 0.103 0.000 0.753 47 L CB -0.172 41.892 42.059 0.008 0.000 0.890 47 L HN 0.681 nan 8.230 nan 0.000 0.432 48 E N -0.515 119.750 120.200 0.109 0.000 2.249 48 E HA 0.210 4.516 4.350 -0.073 0.000 0.263 48 E C -0.683 175.968 176.600 0.085 0.000 0.950 48 E CA -0.743 55.712 56.400 0.092 0.000 0.827 48 E CB 1.196 30.928 29.700 0.054 0.000 1.220 48 E HN -0.029 nan 8.360 nan 0.000 0.411 49 K N 1.331 121.763 120.400 0.053 0.000 2.436 49 K HA 0.071 4.347 4.320 -0.073 0.000 0.275 49 K C -0.286 176.327 176.600 0.023 0.000 0.999 49 K CA 0.309 56.609 56.287 0.023 0.000 0.980 49 K CB 0.610 33.095 32.500 -0.025 0.000 0.919 49 K HN 0.309 nan 8.250 nan 0.000 0.484 50 R N 2.848 123.361 120.500 0.022 0.000 2.575 50 R HA 0.035 4.332 4.340 -0.073 0.000 0.293 50 R C 0.385 176.690 176.300 0.008 0.000 0.983 50 R CA -0.451 55.661 56.100 0.020 0.000 0.887 50 R CB 1.489 31.809 30.300 0.034 0.000 1.184 50 R HN 0.896 nan 8.270 nan 0.000 0.445 51 E N 2.052 122.255 120.200 0.005 0.000 2.031 51 E HA -0.050 4.256 4.350 -0.073 0.000 0.193 51 E C 0.499 177.103 176.600 0.007 0.000 0.994 51 E CA 1.482 57.882 56.400 0.001 0.000 0.800 51 E CB 0.089 29.789 29.700 0.001 0.000 0.752 51 E HN 0.864 nan 8.360 nan 0.000 0.447 52 G N -0.347 108.462 108.800 0.014 0.000 2.384 52 G HA2 -0.150 3.766 3.960 -0.073 0.000 0.668 52 G HA3 -0.150 3.766 3.960 -0.073 0.000 0.668 52 G C -1.071 173.843 174.900 0.023 0.000 1.280 52 G CA -0.358 44.755 45.100 0.021 0.000 0.992 52 G HN 0.219 nan 8.290 nan 0.000 0.512 53 N N 0.836 119.554 118.700 0.030 0.000 2.424 53 N HA 0.540 5.236 4.740 -0.073 0.000 0.257 53 N C -2.254 173.275 175.510 0.031 0.000 1.250 53 N CA -0.707 52.361 53.050 0.030 0.000 0.946 53 N CB 0.010 38.519 38.487 0.037 0.000 1.175 53 N HN 0.374 nan 8.380 nan 0.000 0.477 54 P HA 0.146 nan 4.420 nan 0.000 0.269 54 P C -0.245 177.076 177.300 0.035 0.000 1.209 54 P CA 0.055 63.171 63.100 0.028 0.000 0.776 54 P CB 0.606 32.321 31.700 0.025 0.000 0.876 55 L N 3.858 125.101 121.223 0.034 0.000 2.399 55 L HA 0.449 4.746 4.340 -0.073 0.000 0.265 55 L C -1.828 175.064 176.870 0.037 0.000 1.089 55 L CA -2.176 52.688 54.840 0.041 0.000 0.802 55 L CB 0.575 42.657 42.059 0.039 0.000 1.180 55 L HN 0.263 nan 8.230 nan 0.000 0.454 56 P HA 0.109 nan 4.420 nan 0.000 0.276 56 P C -0.479 176.854 177.300 0.056 0.000 1.230 56 P CA -0.223 62.908 63.100 0.052 0.000 0.776 56 P CB 1.625 33.352 31.700 0.045 0.000 0.888 57 A N 2.735 125.603 122.820 0.080 0.000 2.456 57 A HA 0.197 4.473 4.320 -0.073 0.000 0.237 57 A C -0.116 177.536 177.584 0.113 0.000 1.217 57 A CA 0.176 52.263 52.037 0.084 0.000 0.962 57 A CB 0.017 19.068 19.000 0.086 0.000 1.079 57 A HN 0.580 nan 8.150 nan 0.000 0.536 58 Y N -0.539 119.754 120.300 -0.011 0.000 2.457 58 Y HA 0.587 5.093 4.550 -0.073 0.000 0.343 58 Y C -1.583 174.275 175.900 -0.071 0.000 0.994 58 Y CA -1.175 56.891 58.100 -0.057 0.000 1.031 58 Y CB 1.937 40.353 38.460 -0.074 0.000 1.246 58 Y HN -0.083 nan 8.280 nan 0.000 0.449 59 V N 5.455 124.906 119.914 -0.771 0.000 2.686 59 V HA 0.280 4.356 4.120 -0.073 0.000 0.306 59 V C -1.059 174.614 176.094 -0.702 0.000 1.065 59 V CA -1.077 60.923 62.300 -0.499 0.000 0.894 59 V CB 1.973 33.615 31.823 -0.302 0.000 1.004 59 V HN 0.738 nan 8.190 nan 0.000 0.424 60 D N 4.292 124.498 120.400 -0.323 0.000 2.351 60 D HA 0.516 5.112 4.640 -0.073 0.000 0.251 60 D C -0.429 175.710 176.300 -0.267 0.000 1.137 60 D CA 0.271 54.148 54.000 -0.206 0.000 0.879 60 D CB 1.649 42.452 40.800 0.005 0.000 1.181 60 D HN 0.293 nan 8.370 nan 0.000 0.448 61 L N 1.216 122.280 121.223 -0.265 0.000 2.323 61 L HA 0.267 4.564 4.340 -0.073 0.000 0.265 61 L C 1.790 178.554 176.870 -0.177 0.000 1.012 61 L CA -0.808 53.849 54.840 -0.306 0.000 0.820 61 L CB 1.980 43.832 42.059 -0.345 0.000 1.334 61 L HN 0.382 nan 8.230 nan 0.000 0.427 62 E N 1.292 121.404 120.200 -0.147 0.000 2.085 62 E HA -0.173 4.133 4.350 -0.073 0.000 0.194 62 E C 1.160 177.651 176.600 -0.182 0.000 0.994 62 E CA 1.566 57.897 56.400 -0.115 0.000 0.801 62 E CB 0.104 29.766 29.700 -0.063 0.000 0.743 62 E HN 0.577 nan 8.360 nan 0.000 0.453 63 L N -0.528 120.498 121.223 -0.329 0.000 2.700 63 L HA 0.375 4.671 4.340 -0.073 0.000 0.234 63 L C 0.914 177.464 176.870 -0.533 0.000 1.156 63 L CA 0.077 54.568 54.840 -0.582 0.000 0.946 63 L CB 0.728 42.131 42.059 -1.094 0.000 1.216 63 L HN 0.333 nan 8.230 nan 0.000 0.493 64 G N -0.209 108.469 108.800 -0.203 0.000 2.530 64 G HA2 0.121 4.038 3.960 -0.073 0.000 0.081 64 G HA3 0.121 4.038 3.960 -0.073 0.000 0.081 64 G C -1.044 173.851 174.900 -0.009 0.000 1.062 64 G CA 0.239 45.338 45.100 -0.003 0.000 1.108 64 G HN 0.188 nan 8.290 nan 0.000 0.466 65 S N -1.166 114.543 115.700 0.016 0.000 2.588 65 S HA 0.770 5.197 4.470 -0.073 0.000 0.269 65 S C -1.364 173.106 174.600 -0.218 0.000 1.157 65 S CA -0.154 57.914 58.200 -0.221 0.000 0.824 65 S CB 1.977 65.029 63.200 -0.246 0.000 1.126 65 S HN 1.791 nan 8.310 nan 0.000 0.464 66 I N 1.792 122.126 120.570 -0.394 0.000 2.619 66 I HA 0.746 4.873 4.170 -0.073 0.000 0.292 66 I C -1.899 174.045 176.117 -0.289 0.000 1.100 66 I CA -0.523 60.625 61.300 -0.254 0.000 1.043 66 I CB 1.889 39.772 38.000 -0.195 0.000 1.239 66 I HN 1.114 nan 8.210 nan 0.000 0.420 67 N N 3.276 121.909 118.700 -0.112 0.000 2.598 67 N HA 0.421 5.118 4.740 -0.073 0.000 0.263 67 N C -1.773 173.759 175.510 0.038 0.000 1.254 67 N CA -0.648 52.390 53.050 -0.019 0.000 0.863 67 N CB 2.211 40.766 38.487 0.112 0.000 1.586 67 N HN 0.269 nan 8.380 nan 0.000 0.491 68 S N 1.666 117.402 115.700 0.060 0.000 2.407 68 S HA 0.224 4.650 4.470 -0.073 0.000 0.166 68 S C 0.460 175.101 174.600 0.069 0.000 1.445 68 S CA -0.597 57.642 58.200 0.064 0.000 1.260 68 S CB -0.290 62.949 63.200 0.064 0.000 1.401 68 S HN 0.579 nan 8.310 nan 0.000 0.379 69 M N 1.256 120.904 119.600 0.080 0.000 2.108 69 M HA 0.121 4.558 4.480 -0.073 0.000 0.261 69 M C 1.901 178.233 176.300 0.053 0.000 1.066 69 M CA 1.843 57.188 55.300 0.074 0.000 1.107 69 M CB -1.751 30.896 32.600 0.078 0.000 1.356 69 M HN 0.933 nan 8.290 nan 0.000 0.406 70 G N 0.304 109.132 108.800 0.047 0.000 2.142 70 G HA2 -0.227 3.689 3.960 -0.073 0.000 0.225 70 G HA3 -0.227 3.689 3.960 -0.073 0.000 0.225 70 G C 0.326 175.245 174.900 0.032 0.000 1.015 70 G CA 0.110 45.232 45.100 0.037 0.000 0.716 70 G HN 0.506 nan 8.290 nan 0.000 0.508 71 L N -1.699 119.544 121.223 0.033 0.000 3.597 71 L HA -0.122 4.175 4.340 -0.073 0.000 0.440 71 L C -1.409 175.480 176.870 0.031 0.000 1.277 71 L CA 0.561 55.419 54.840 0.030 0.000 0.852 71 L CB -1.174 40.902 42.059 0.029 0.000 1.708 71 L HN 0.421 nan 8.230 nan 0.000 0.885 72 P HA 0.217 nan 4.420 nan 0.000 0.276 72 P C -0.703 176.616 177.300 0.032 0.000 1.235 72 P CA 0.179 63.293 63.100 0.023 0.000 0.772 72 P CB 1.281 32.990 31.700 0.015 0.000 0.871 73 N N 1.230 119.957 118.700 0.045 0.000 2.859 73 N HA 0.186 4.882 4.740 -0.073 0.000 0.250 73 N C -0.239 175.310 175.510 0.065 0.000 1.341 73 N CA -0.914 52.203 53.050 0.112 0.000 0.881 73 N CB 0.299 38.881 38.487 0.159 0.000 1.516 73 N HN 0.052 nan 8.380 nan 0.000 0.503 74 L N 0.462 121.693 121.223 0.013 0.000 2.612 74 L HA 0.415 4.712 4.340 -0.073 0.000 0.230 74 L C 0.820 177.579 176.870 -0.186 0.000 1.140 74 L CA 0.492 55.130 54.840 -0.336 0.000 0.896 74 L CB -1.190 40.216 42.059 -1.089 0.000 1.065 74 L HN 1.000 nan 8.230 nan 0.000 0.447 75 G N -0.811 108.056 108.800 0.113 0.000 2.692 75 G HA2 -0.293 3.624 3.960 -0.073 0.000 0.686 75 G HA3 -0.293 3.624 3.960 -0.073 0.000 0.686 75 G C -0.055 175.053 174.900 0.347 0.000 1.243 75 G CA -0.233 44.990 45.100 0.206 0.000 0.782 75 G HN 0.027 nan 8.290 nan 0.000 0.625 76 F N 1.111 121.226 119.950 0.276 0.000 2.065 76 F HA -0.138 4.345 4.527 -0.073 0.000 0.298 76 F C 2.332 178.326 175.800 0.323 0.000 1.112 76 F CA 2.803 61.020 58.000 0.361 0.000 1.212 76 F CB -0.020 39.127 39.000 0.245 0.000 0.975 76 F HN 0.529 nan 8.300 nan 0.000 0.476 77 D N -0.929 119.637 120.400 0.276 0.000 2.149 77 D HA -0.263 4.333 4.640 -0.073 0.000 0.198 77 D C 1.978 178.296 176.300 0.031 0.000 0.990 77 D CA 1.700 55.774 54.000 0.124 0.000 0.839 77 D CB -0.839 40.064 40.800 0.171 0.000 0.948 77 D HN 0.492 nan 8.370 nan 0.000 0.460 78 Y N 0.297 120.518 120.300 -0.131 0.000 2.114 78 Y HA -0.318 4.189 4.550 -0.073 0.000 0.284 78 Y C 2.056 177.774 175.900 -0.303 0.000 1.143 78 Y CA 1.648 59.586 58.100 -0.270 0.000 1.135 78 Y CB -0.491 37.684 38.460 -0.473 0.000 0.980 78 Y HN -0.041 nan 8.280 nan 0.000 0.499 79 Y N -0.821 119.520 120.300 0.067 0.000 2.242 79 Y HA -0.185 4.323 4.550 -0.072 0.000 0.291 79 Y C 2.273 178.168 175.900 -0.009 0.000 1.137 79 Y CA 1.234 59.270 58.100 -0.108 0.000 1.181 79 Y CB -0.978 37.230 38.460 -0.420 0.000 0.989 79 Y HN 0.248 nan 8.280 nan 0.000 0.527 80 L N 0.513 121.795 121.223 0.098 0.000 2.046 80 L HA -0.205 4.091 4.340 -0.073 0.000 0.208 80 L C 2.129 178.990 176.870 -0.015 0.000 1.077 80 L CA 2.023 56.857 54.840 -0.010 0.000 0.747 80 L CB -0.896 40.916 42.059 -0.411 0.000 0.896 80 L HN 0.279 nan 8.230 nan 0.000 0.432 81 D N -1.737 118.635 120.400 -0.046 0.000 2.117 81 D HA -0.304 4.293 4.640 -0.073 0.000 0.197 81 D C 2.126 178.405 176.300 -0.036 0.000 0.987 81 D CA 1.454 55.426 54.000 -0.047 0.000 0.829 81 D CB -0.180 40.577 40.800 -0.072 0.000 0.961 81 D HN 0.525 nan 8.370 nan 0.000 0.460 82 Y N 1.749 121.945 120.300 -0.173 0.000 2.145 82 Y HA -0.232 4.275 4.550 -0.073 0.000 0.286 82 Y C 2.362 178.272 175.900 0.015 0.000 1.145 82 Y CA 2.571 60.600 58.100 -0.118 0.000 1.148 82 Y CB -0.638 37.722 38.460 -0.167 0.000 0.981 82 Y HN -0.034 nan 8.280 nan 0.000 0.507 83 V N -1.107 118.835 119.914 0.046 0.000 2.407 83 V HA -0.248 3.828 4.120 -0.073 0.000 0.248 83 V C 2.188 178.309 176.094 0.045 0.000 1.055 83 V CA 1.983 64.314 62.300 0.051 0.000 1.049 83 V CB -1.146 30.824 31.823 0.245 0.000 0.662 83 V HN 0.486 nan 8.190 nan 0.000 0.455 84 L N -0.278 120.970 121.223 0.042 0.000 2.027 84 L HA -0.114 4.183 4.340 -0.073 0.000 0.206 84 L C 2.940 179.799 176.870 -0.018 0.000 1.074 84 L CA 2.150 57.023 54.840 0.054 0.000 0.745 84 L CB -0.592 41.491 42.059 0.040 0.000 0.898 84 L HN 0.274 nan 8.230 nan 0.000 0.433 85 K N -0.285 120.069 120.400 -0.077 0.000 2.097 85 K HA -0.140 4.137 4.320 -0.073 0.000 0.205 85 K C 1.658 178.168 176.600 -0.150 0.000 1.050 85 K CA 1.175 57.401 56.287 -0.101 0.000 0.938 85 K CB -0.162 32.274 32.500 -0.106 0.000 0.718 85 K HN 0.147 nan 8.250 nan 0.000 0.442 86 N N 0.971 119.507 118.700 -0.274 0.000 2.515 86 N HA -0.091 4.606 4.740 -0.073 0.000 0.185 86 N C 1.439 176.898 175.510 -0.084 0.000 1.109 86 N CA 0.546 53.462 53.050 -0.225 0.000 0.903 86 N CB 0.286 38.542 38.487 -0.385 0.000 0.969 86 N HN 0.278 nan 8.380 nan 0.000 0.450 87 Q N 0.533 120.303 119.800 -0.050 0.000 2.089 87 Q HA -0.041 4.255 4.340 -0.073 0.000 0.195 87 Q C 1.869 177.856 176.000 -0.022 0.000 0.963 87 Q CA 0.979 56.775 55.803 -0.012 0.000 0.834 87 Q CB 0.048 28.806 28.738 0.034 0.000 0.906 87 Q HN 0.161 nan 8.270 nan 0.000 0.452 88 K N 0.372 120.758 120.400 -0.023 0.000 2.209 88 K HA -0.171 4.106 4.320 -0.073 0.000 0.204 88 K C 1.414 178.001 176.600 -0.021 0.000 1.048 88 K CA 1.499 57.774 56.287 -0.020 0.000 0.940 88 K CB 0.078 32.568 32.500 -0.018 0.000 0.729 88 K HN 0.295 nan 8.250 nan 0.000 0.451 89 E N 0.408 120.593 120.200 -0.026 0.000 2.347 89 E HA -0.123 4.183 4.350 -0.073 0.000 0.196 89 E C 0.056 176.649 176.600 -0.011 0.000 1.008 89 E CA 0.133 56.522 56.400 -0.018 0.000 0.852 89 E CB -0.116 29.572 29.700 -0.020 0.000 0.783 89 E HN 0.337 nan 8.360 nan 0.000 0.505 90 N N -0.232 118.460 118.700 -0.014 0.000 2.705 90 N HA -0.242 4.454 4.740 -0.073 0.000 0.255 90 N C -0.452 175.058 175.510 0.000 0.000 1.008 90 N CA 0.664 53.707 53.050 -0.012 0.000 0.742 90 N CB -0.803 37.674 38.487 -0.016 0.000 0.906 90 N HN 0.249 nan 8.380 nan 0.000 0.541 91 A N 0.221 123.049 122.820 0.012 0.000 2.535 91 A HA 0.310 4.586 4.320 -0.073 0.000 0.273 91 A C 0.428 178.041 177.584 0.047 0.000 1.267 91 A CA 0.426 52.478 52.037 0.026 0.000 0.940 91 A CB 0.202 19.218 19.000 0.028 0.000 1.101 91 A HN 0.605 nan 8.150 nan 0.000 0.521 92 Q N -1.076 118.752 119.800 0.046 0.000 2.482 92 Q HA 0.465 4.761 4.340 -0.073 0.000 0.286 92 Q C -1.230 174.792 176.000 0.036 0.000 1.007 92 Q CA -0.783 55.062 55.803 0.070 0.000 0.801 92 Q CB 0.873 29.695 28.738 0.140 0.000 1.455 92 Q HN 0.187 nan 8.270 nan 0.000 0.398 93 E N 0.731 120.955 120.200 0.040 0.000 2.105 93 E HA 0.493 4.800 4.350 -0.073 0.000 0.285 93 E C -0.426 176.152 176.600 -0.037 0.000 1.055 93 E CA 0.419 56.812 56.400 -0.012 0.000 0.843 93 E CB 0.352 30.053 29.700 0.002 0.000 1.067 93 E HN 0.917 nan 8.360 nan 0.000 0.398 94 G N 4.874 113.577 108.800 -0.160 0.000 2.784 94 G HA2 -0.146 3.770 3.960 -0.073 0.000 0.686 94 G HA3 -0.146 3.770 3.960 -0.073 0.000 0.686 94 G C -2.838 172.043 174.900 -0.030 0.000 1.156 94 G CA -0.728 44.185 45.100 -0.313 0.000 0.757 94 G HN 0.483 nan 8.290 nan 0.000 0.642 95 P HA 0.482 nan 4.420 nan 0.000 0.274 95 P C 0.408 177.795 177.300 0.145 0.000 1.237 95 P CA -0.327 62.783 63.100 0.016 0.000 0.793 95 P CB 0.920 32.558 31.700 -0.103 0.000 0.977 96 I N 0.920 121.539 120.570 0.082 0.000 2.662 96 I HA 0.204 4.330 4.170 -0.073 0.000 0.291 96 I C 0.489 176.803 176.117 0.328 0.000 1.046 96 I CA -0.392 60.963 61.300 0.091 0.000 1.361 96 I CB 0.091 38.122 38.000 0.052 0.000 1.429 96 I HN 0.157 nan 8.210 nan 0.000 0.558 97 F N 4.133 124.156 119.950 0.122 0.000 2.450 97 F HA 0.405 4.887 4.527 -0.074 0.000 0.332 97 F C -0.292 175.682 175.800 0.290 0.000 1.093 97 F CA -0.551 57.612 58.000 0.271 0.000 1.003 97 F CB 1.220 40.323 39.000 0.171 0.000 1.151 97 F HN 0.142 nan 8.300 nan 0.000 0.474 98 F N 2.538 122.704 119.950 0.360 0.000 2.445 98 F HA 0.462 4.945 4.527 -0.074 0.000 0.348 98 F C -0.148 175.731 175.800 0.132 0.000 1.125 98 F CA -0.708 57.375 58.000 0.137 0.000 0.983 98 F CB 1.182 40.119 39.000 -0.105 0.000 1.198 98 F HN 0.302 nan 8.300 nan 0.000 0.436 99 S N 7.142 122.941 115.700 0.164 0.000 2.508 99 S HA 0.796 5.222 4.470 -0.073 0.000 0.284 99 S C -0.529 174.186 174.600 0.191 0.000 1.192 99 S CA -0.572 57.733 58.200 0.174 0.000 1.070 99 S CB 0.333 63.563 63.200 0.050 0.000 1.004 99 S HN 0.606 nan 8.310 nan 0.000 0.493 100 I N 1.355 122.052 120.570 0.212 0.000 2.647 100 I HA 0.891 5.017 4.170 -0.073 0.000 0.295 100 I C -0.565 175.606 176.117 0.090 0.000 1.078 100 I CA -1.174 60.248 61.300 0.202 0.000 1.048 100 I CB 2.142 40.283 38.000 0.236 0.000 1.239 100 I HN 0.621 nan 8.210 nan 0.000 0.421 101 A N 4.349 127.214 122.820 0.075 0.000 3.266 101 A HA 0.700 4.976 4.320 -0.073 0.000 0.310 101 A C 0.300 177.904 177.584 0.032 0.000 1.066 101 A CA -0.271 51.787 52.037 0.036 0.000 0.839 101 A CB -0.041 18.975 19.000 0.027 0.000 1.192 101 A HN 1.084 nan 8.150 nan 0.000 0.496 102 G N 0.612 109.423 108.800 0.018 0.000 2.562 102 G HA2 0.356 4.272 3.960 -0.073 0.000 0.233 102 G HA3 0.356 4.272 3.960 -0.073 0.000 0.233 102 G C 0.694 175.595 174.900 0.003 0.000 1.266 102 G CA -0.289 44.815 45.100 0.006 0.000 0.852 102 G HN 0.575 nan 8.290 nan 0.000 0.581 103 M N 1.013 120.615 119.600 0.003 0.000 2.453 103 M HA 0.205 4.641 4.480 -0.073 0.000 0.239 103 M C 0.525 176.823 176.300 -0.005 0.000 1.151 103 M CA 0.064 55.365 55.300 0.002 0.000 0.989 103 M CB -0.717 31.888 32.600 0.007 0.000 1.548 103 M HN 0.587 nan 8.290 nan 0.000 0.479 104 S N -1.566 114.127 115.700 -0.011 0.000 2.587 104 S HA 0.677 5.104 4.470 -0.073 0.000 0.269 104 S C 0.379 174.967 174.600 -0.021 0.000 1.154 104 S CA -0.367 57.825 58.200 -0.014 0.000 0.824 104 S CB 1.535 64.727 63.200 -0.014 0.000 1.118 104 S HN 0.127 nan 8.310 nan 0.000 0.462 105 A N 1.497 124.306 122.820 -0.019 0.000 1.877 105 A HA 0.254 4.530 4.320 -0.073 0.000 0.216 105 A C 2.347 179.914 177.584 -0.028 0.000 1.186 105 A CA 2.209 54.233 52.037 -0.022 0.000 0.620 105 A CB -1.652 17.340 19.000 -0.012 0.000 0.822 105 A HN 1.750 nan 8.150 nan 0.000 0.443 106 A N -0.619 122.185 122.820 -0.028 0.000 1.940 106 A HA -0.209 4.068 4.320 -0.073 0.000 0.219 106 A C 2.020 179.571 177.584 -0.056 0.000 1.176 106 A CA 1.862 53.876 52.037 -0.039 0.000 0.631 106 A CB -0.510 18.469 19.000 -0.035 0.000 0.814 106 A HN 0.680 nan 8.150 nan 0.000 0.446 107 E N -0.311 119.859 120.200 -0.050 0.000 2.072 107 E HA -0.181 4.125 4.350 -0.073 0.000 0.191 107 E C 1.724 178.275 176.600 -0.083 0.000 0.985 107 E CA 1.025 57.387 56.400 -0.063 0.000 0.801 107 E CB -0.097 29.580 29.700 -0.038 0.000 0.750 107 E HN 0.573 nan 8.360 nan 0.000 0.452 108 N N 0.709 119.370 118.700 -0.064 0.000 2.142 108 N HA -0.130 4.566 4.740 -0.073 0.000 0.186 108 N C 1.832 177.294 175.510 -0.080 0.000 1.023 108 N CA 0.788 53.792 53.050 -0.077 0.000 0.852 108 N CB -0.094 38.348 38.487 -0.074 0.000 0.998 108 N HN 0.225 nan 8.380 nan 0.000 0.424 109 I N 1.414 121.957 120.570 -0.045 0.000 2.226 109 I HA -0.156 3.970 4.170 -0.073 0.000 0.245 109 I C 2.330 178.401 176.117 -0.077 0.000 1.100 109 I CA 0.606 61.916 61.300 0.016 0.000 1.374 109 I CB -1.440 36.563 38.000 0.004 0.000 1.057 109 I HN -0.005 nan 8.210 nan 0.000 0.413 110 A N 0.595 123.335 122.820 -0.133 0.000 1.902 110 A HA -0.202 4.075 4.320 -0.073 0.000 0.217 110 A C 2.394 179.809 177.584 -0.280 0.000 1.181 110 A CA 1.613 53.536 52.037 -0.191 0.000 0.623 110 A CB -0.512 18.383 19.000 -0.175 0.000 0.818 110 A HN 0.343 nan 8.150 nan 0.000 0.443 111 M N -0.802 118.589 119.600 -0.347 0.000 2.132 111 M HA -0.047 4.390 4.480 -0.073 0.000 0.263 111 M C 2.109 178.244 176.300 -0.274 0.000 1.065 111 M CA 1.176 56.106 55.300 -0.616 0.000 1.122 111 M CB -0.456 31.847 32.600 -0.495 0.000 1.365 111 M HN 0.360 nan 8.290 nan 0.000 0.411 112 L N -0.104 121.053 121.223 -0.110 0.000 2.083 112 L HA -0.218 4.079 4.340 -0.073 0.000 0.209 112 L C 2.593 179.667 176.870 0.339 0.000 1.083 112 L CA 1.099 55.955 54.840 0.026 0.000 0.752 112 L CB -0.610 41.388 42.059 -0.101 0.000 0.899 112 L HN 0.251 nan 8.230 nan 0.000 0.433 113 K N 0.363 120.850 120.400 0.145 0.000 2.057 113 K HA -0.170 4.106 4.320 -0.073 0.000 0.207 113 K C 2.096 178.732 176.600 0.059 0.000 1.049 113 K CA 1.257 57.556 56.287 0.019 0.000 0.931 113 K CB -0.100 32.243 32.500 -0.261 0.000 0.714 113 K HN 0.343 nan 8.250 nan 0.000 0.440 114 K N 0.649 121.049 120.400 0.001 0.000 2.057 114 K HA -0.042 4.235 4.320 -0.073 0.000 0.206 114 K C 2.223 178.939 176.600 0.193 0.000 1.050 114 K CA 1.002 57.329 56.287 0.067 0.000 0.935 114 K CB -0.113 32.381 32.500 -0.010 0.000 0.715 114 K HN 0.078 nan 8.250 nan 0.000 0.439 115 I N 0.908 121.627 120.570 0.248 0.000 2.252 115 I HA -0.282 3.844 4.170 -0.073 0.000 0.245 115 I C 2.667 178.939 176.117 0.258 0.000 1.102 115 I CA 1.060 62.511 61.300 0.252 0.000 1.385 115 I CB -0.150 38.013 38.000 0.271 0.000 1.064 115 I HN 0.169 nan 8.210 nan 0.000 0.414 116 Q N 1.440 121.416 119.800 0.295 0.000 2.096 116 Q HA -0.241 4.055 4.340 -0.073 0.000 0.204 116 Q C 1.898 177.939 176.000 0.067 0.000 0.982 116 Q CA 1.859 57.727 55.803 0.107 0.000 0.850 116 Q CB -0.106 28.761 28.738 0.215 0.000 0.901 116 Q HN 0.485 nan 8.270 nan 0.000 0.422 117 E N 0.088 120.342 120.200 0.089 0.000 2.216 117 E HA -0.029 4.278 4.350 -0.073 0.000 0.192 117 E C 0.747 177.384 176.600 0.061 0.000 0.988 117 E CA 0.517 56.951 56.400 0.055 0.000 0.834 117 E CB -0.006 29.719 29.700 0.042 0.000 0.772 117 E HN 0.420 nan 8.360 nan 0.000 0.479 118 S N 0.793 116.549 115.700 0.093 0.000 2.626 118 S HA 0.006 4.432 4.470 -0.073 0.000 0.257 118 S C 0.574 175.228 174.600 0.090 0.000 1.288 118 S CA -0.510 57.747 58.200 0.095 0.000 0.980 118 S CB 0.728 63.998 63.200 0.118 0.000 0.975 118 S HN -0.111 nan 8.310 nan 0.000 0.577 119 D N -0.364 120.090 120.400 0.089 0.000 2.340 119 D HA 0.186 4.783 4.640 -0.073 0.000 0.220 119 D C -0.060 176.303 176.300 0.105 0.000 1.039 119 D CA -0.046 53.994 54.000 0.067 0.000 0.866 119 D CB -0.551 40.276 40.800 0.044 0.000 0.913 119 D HN 0.488 nan 8.370 nan 0.000 0.523 120 F N 2.195 122.135 119.950 -0.017 0.000 2.593 120 F HA -0.075 4.407 4.527 -0.074 0.000 0.393 120 F C 1.448 177.231 175.800 -0.029 0.000 1.037 120 F CA -0.232 57.758 58.000 -0.017 0.000 1.195 120 F CB 0.578 39.567 39.000 -0.018 0.000 1.034 120 F HN -0.176 nan 8.300 nan 0.000 0.552 121 S N 3.141 118.522 115.700 -0.533 0.000 2.559 121 S HA 0.387 4.813 4.470 -0.073 0.000 0.226 121 S C 0.893 175.041 174.600 -0.754 0.000 1.000 121 S CA -0.049 57.844 58.200 -0.511 0.000 0.948 121 S CB -0.324 62.717 63.200 -0.265 0.000 0.870 121 S HN 0.779 nan 8.310 nan 0.000 0.497 122 G N 1.491 109.349 108.800 -1.571 0.000 2.531 122 G HA2 0.639 4.556 3.960 -0.073 0.000 0.253 122 G HA3 0.639 4.556 3.960 -0.073 0.000 0.253 122 G C -0.408 174.075 174.900 -0.696 0.000 1.439 122 G CA -0.993 43.462 45.100 -1.074 0.000 1.056 122 G HN 0.411 nan 8.290 nan 0.000 0.555 123 I N -0.208 120.220 120.570 -0.237 0.000 2.412 123 I HA 0.326 4.453 4.170 -0.073 0.000 0.296 123 I C -0.198 176.128 176.117 0.348 0.000 0.987 123 I CA -0.408 60.854 61.300 -0.063 0.000 1.180 123 I CB 2.263 39.938 38.000 -0.542 0.000 1.340 123 I HN 0.204 nan 8.210 nan 0.000 0.455 124 T N 4.449 119.241 114.554 0.397 0.000 2.824 124 T HA 0.308 4.615 4.350 -0.073 0.000 0.280 124 T C -0.561 174.311 174.700 0.286 0.000 0.995 124 T CA -0.578 61.761 62.100 0.398 0.000 1.009 124 T CB 1.516 70.571 68.868 0.311 0.000 0.955 124 T HN 0.547 nan 8.240 nan 0.000 0.452 125 E N 2.468 122.849 120.200 0.301 0.000 2.185 125 E HA 0.421 4.728 4.350 -0.073 0.000 0.261 125 E C -1.328 175.329 176.600 0.095 0.000 0.879 125 E CA -0.832 55.696 56.400 0.213 0.000 0.756 125 E CB 0.868 30.792 29.700 0.374 0.000 1.152 125 E HN 0.325 nan 8.360 nan 0.000 0.416 126 L N 5.471 126.678 121.223 -0.026 0.000 2.261 126 L HA 0.339 4.636 4.340 -0.073 0.000 0.289 126 L C -0.663 176.193 176.870 -0.023 0.000 1.059 126 L CA -0.303 54.502 54.840 -0.059 0.000 0.816 126 L CB 0.676 42.638 42.059 -0.160 0.000 1.191 126 L HN 0.432 nan 8.230 nan 0.000 0.431 127 N N 5.429 124.132 118.700 0.005 0.000 2.402 127 N HA 0.139 4.835 4.740 -0.073 0.000 0.252 127 N C -0.173 175.328 175.510 -0.015 0.000 1.118 127 N CA 0.061 53.116 53.050 0.008 0.000 0.945 127 N CB 0.348 38.847 38.487 0.020 0.000 1.147 127 N HN 0.760 nan 8.380 nan 0.000 0.495 128 L N 2.080 123.289 121.223 -0.023 0.000 2.928 128 L HA 0.198 4.494 4.340 -0.073 0.000 0.246 128 L C 0.526 177.353 176.870 -0.073 0.000 1.239 128 L CA -0.091 54.728 54.840 -0.036 0.000 1.035 128 L CB -0.123 41.925 42.059 -0.017 0.000 1.360 128 L HN 0.529 nan 8.230 nan 0.000 0.529 129 S N -2.819 112.838 115.700 -0.071 0.000 3.101 129 S HA 0.035 4.462 4.470 -0.073 0.000 0.252 129 S C 0.098 174.655 174.600 -0.071 0.000 0.920 129 S CA -0.572 57.555 58.200 -0.121 0.000 1.158 129 S CB -0.472 62.640 63.200 -0.147 0.000 1.125 129 S HN 0.280 nan 8.310 nan 0.000 0.608 130 C N 5.660 124.940 119.300 -0.034 0.000 2.648 130 C HA 0.394 4.810 4.460 -0.073 0.000 0.406 130 C C -1.200 173.788 174.990 -0.002 0.000 1.406 130 C CA -1.018 57.996 59.018 -0.007 0.000 1.610 130 C CB 0.242 27.985 27.740 0.005 0.000 2.451 130 C HN 0.493 nan 8.230 nan 0.000 0.608 131 P HA 0.135 nan 4.420 nan 0.000 0.266 131 P C -0.044 177.283 177.300 0.046 0.000 1.381 131 P CA 0.570 63.691 63.100 0.036 0.000 0.940 131 P CB 0.018 31.752 31.700 0.056 0.000 1.435 132 N N -0.152 118.571 118.700 0.039 0.000 2.282 132 N HA 0.121 4.817 4.740 -0.073 0.000 0.240 132 N C -0.452 175.077 175.510 0.033 0.000 1.182 132 N CA -0.061 53.015 53.050 0.043 0.000 0.874 132 N CB 1.426 39.944 38.487 0.050 0.000 1.126 132 N HN -0.021 nan 8.380 nan 0.000 0.516 133 V N 2.769 122.697 119.914 0.024 0.000 2.311 133 V HA 0.304 4.381 4.120 -0.073 0.000 0.275 133 V C -2.152 173.949 176.094 0.011 0.000 1.022 133 V CA -1.772 60.538 62.300 0.018 0.000 0.830 133 V CB 1.388 33.219 31.823 0.014 0.000 1.012 133 V HN -0.082 nan 8.190 nan 0.000 0.452 134 P HA 0.154 nan 4.420 nan 0.000 0.260 134 P C 1.042 178.339 177.300 -0.005 0.000 1.185 134 P CA 1.391 64.491 63.100 -0.001 0.000 0.763 134 P CB 0.440 32.140 31.700 0.001 0.000 0.776 135 G N 2.501 111.295 108.800 -0.011 0.000 2.179 135 G HA2 -0.286 3.630 3.960 -0.073 0.000 0.260 135 G HA3 -0.286 3.630 3.960 -0.073 0.000 0.260 135 G C 0.247 175.144 174.900 -0.006 0.000 0.977 135 G CA 0.101 45.194 45.100 -0.011 0.000 0.641 135 G HN 0.647 nan 8.290 nan 0.000 0.533 136 K N 1.399 121.798 120.400 -0.002 0.000 2.592 136 K HA 0.412 4.688 4.320 -0.073 0.000 0.212 136 K C -2.110 174.493 176.600 0.005 0.000 1.013 136 K CA -1.776 54.511 56.287 0.001 0.000 1.034 136 K CB 1.798 34.299 32.500 0.002 0.000 1.292 136 K HN 0.160 nan 8.250 nan 0.000 0.521 137 P HA -0.064 nan 4.420 nan 0.000 0.271 137 P C -0.854 176.453 177.300 0.013 0.000 1.238 137 P CA -0.052 63.064 63.100 0.026 0.000 0.794 137 P CB 0.600 32.322 31.700 0.037 0.000 0.959 138 Q N 0.533 120.342 119.800 0.015 0.000 2.263 138 Q HA 0.034 4.331 4.340 -0.073 0.000 0.270 138 Q C 1.118 177.069 176.000 -0.080 0.000 1.104 138 Q CA -0.376 55.373 55.803 -0.091 0.000 0.909 138 Q CB 0.386 28.959 28.738 -0.274 0.000 1.214 138 Q HN 0.307 nan 8.270 nan 0.000 0.400 139 L N 3.712 124.898 121.223 -0.061 0.000 2.081 139 L HA -0.214 4.082 4.340 -0.073 0.000 0.212 139 L C 1.808 178.668 176.870 -0.017 0.000 1.080 139 L CA 2.352 57.175 54.840 -0.028 0.000 0.754 139 L CB -0.501 41.547 42.059 -0.019 0.000 0.893 139 L HN 0.783 nan 8.230 nan 0.000 0.433 140 A N -2.379 120.409 122.820 -0.053 0.000 2.255 140 A HA -0.119 4.157 4.320 -0.073 0.000 0.206 140 A C 1.228 178.890 177.584 0.130 0.000 1.193 140 A CA 0.627 52.699 52.037 0.059 0.000 0.794 140 A CB -0.847 18.195 19.000 0.071 0.000 0.794 140 A HN 0.566 nan 8.150 nan 0.000 0.481 141 Y N -0.799 119.475 120.300 -0.043 0.000 2.458 141 Y HA 0.181 4.682 4.550 -0.081 0.000 0.256 141 Y C 0.348 175.939 175.900 -0.515 0.000 1.159 141 Y CA -0.975 56.989 58.100 -0.228 0.000 1.261 141 Y CB 0.413 38.793 38.460 -0.133 0.000 1.119 141 Y HN 0.282 nan 8.280 nan 0.000 0.524 142 D N -0.149 120.144 120.400 -0.179 0.000 2.477 142 D HA 0.104 4.701 4.640 -0.073 0.000 0.239 142 D C 0.541 176.787 176.300 -0.091 0.000 1.102 142 D CA -0.302 53.584 54.000 -0.190 0.000 0.901 142 D CB -0.009 40.760 40.800 -0.051 0.000 1.026 142 D HN -0.080 nan 8.370 nan 0.000 0.515 143 F N 1.614 121.601 119.950 0.061 0.000 2.161 143 F HA -0.100 4.445 4.527 0.032 0.000 0.300 143 F C 2.206 178.041 175.800 0.058 0.000 1.089 143 F CA 0.857 58.889 58.000 0.053 0.000 1.282 143 F CB -0.474 38.537 39.000 0.018 0.000 1.010 143 F HN 0.404 nan 8.300 nan 0.000 0.485 144 E N 0.061 120.382 120.200 0.202 0.000 2.047 144 E HA -0.159 4.147 4.350 -0.073 0.000 0.191 144 E C 2.463 179.130 176.600 0.111 0.000 0.987 144 E CA 1.045 57.528 56.400 0.140 0.000 0.799 144 E CB -0.363 29.395 29.700 0.097 0.000 0.752 144 E HN 0.338 nan 8.360 nan 0.000 0.449 145 A N 0.754 123.623 122.820 0.081 0.000 1.933 145 A HA -0.167 4.110 4.320 -0.073 0.000 0.218 145 A C 2.342 179.970 177.584 0.073 0.000 1.175 145 A CA 1.790 53.863 52.037 0.060 0.000 0.628 145 A CB -0.746 18.274 19.000 0.033 0.000 0.814 145 A HN 0.168 nan 8.150 nan 0.000 0.444 146 T N -0.632 113.985 114.554 0.105 0.000 2.737 146 T HA -0.137 4.169 4.350 -0.073 0.000 0.265 146 T C 1.892 176.671 174.700 0.132 0.000 1.038 146 T CA 1.557 63.727 62.100 0.116 0.000 1.144 146 T CB -0.190 68.787 68.868 0.182 0.000 0.866 146 T HN 0.736 nan 8.240 nan 0.000 0.434 147 E N 0.982 121.291 120.200 0.182 0.000 2.072 147 E HA -0.166 4.141 4.350 -0.073 0.000 0.191 147 E C 2.241 178.957 176.600 0.192 0.000 0.985 147 E CA 1.080 57.621 56.400 0.236 0.000 0.801 147 E CB -0.052 29.781 29.700 0.221 0.000 0.750 147 E HN 0.380 nan 8.360 nan 0.000 0.452 148 K N 0.285 120.763 120.400 0.130 0.000 2.026 148 K HA -0.196 4.081 4.320 -0.073 0.000 0.208 148 K C 2.298 178.935 176.600 0.061 0.000 1.048 148 K CA 1.323 57.669 56.287 0.098 0.000 0.929 148 K CB -0.200 32.344 32.500 0.073 0.000 0.713 148 K HN 0.180 nan 8.250 nan 0.000 0.439 149 L N 1.566 122.807 121.223 0.029 0.000 2.017 149 L HA -0.135 4.162 4.340 -0.073 0.000 0.208 149 L C 1.984 178.793 176.870 -0.102 0.000 1.073 149 L CA 1.563 56.388 54.840 -0.026 0.000 0.745 149 L CB -0.403 41.633 42.059 -0.037 0.000 0.894 149 L HN 0.231 nan 8.230 nan 0.000 0.432 150 L N -0.755 120.386 121.223 -0.138 0.000 2.131 150 L HA -0.217 4.080 4.340 -0.073 0.000 0.210 150 L C 2.591 179.230 176.870 -0.385 0.000 1.092 150 L CA 1.296 55.910 54.840 -0.377 0.000 0.759 150 L CB -0.604 41.153 42.059 -0.503 0.000 0.903 150 L HN 0.292 nan 8.230 nan 0.000 0.435 151 K N 0.011 120.384 120.400 -0.044 0.000 2.057 151 K HA -0.238 4.038 4.320 -0.073 0.000 0.207 151 K C 2.043 178.697 176.600 0.090 0.000 1.049 151 K CA 1.572 57.971 56.287 0.186 0.000 0.931 151 K CB -0.052 32.610 32.500 0.271 0.000 0.714 151 K HN 0.309 nan 8.250 nan 0.000 0.440 152 E N 0.752 120.971 120.200 0.031 0.000 2.072 152 E HA -0.150 4.156 4.350 -0.073 0.000 0.191 152 E C 1.898 178.486 176.600 -0.019 0.000 0.985 152 E CA 0.881 57.320 56.400 0.064 0.000 0.801 152 E CB 0.172 29.921 29.700 0.081 0.000 0.750 152 E HN -0.013 nan 8.360 nan 0.000 0.452 153 V N 0.514 120.272 119.914 -0.260 0.000 2.287 153 V HA -0.243 3.833 4.120 -0.073 0.000 0.248 153 V C 1.852 177.385 176.094 -0.935 0.000 1.053 153 V CA 1.741 63.611 62.300 -0.718 0.000 1.027 153 V CB -0.568 30.738 31.823 -0.863 0.000 0.646 153 V HN 0.318 nan 8.190 nan 0.000 0.447 154 F N 0.863 120.592 119.950 -0.369 0.000 2.802 154 F HA -0.023 4.459 4.527 -0.074 0.000 0.300 154 F C 2.352 178.094 175.800 -0.097 0.000 1.168 154 F CA 1.130 58.998 58.000 -0.220 0.000 1.433 154 F CB -1.016 37.910 39.000 -0.123 0.000 1.115 154 F HN 0.292 nan 8.300 nan 0.000 0.582 155 T N -3.142 111.441 114.554 0.048 0.000 3.113 155 T HA -0.063 4.244 4.350 -0.073 0.000 0.256 155 T C 1.149 175.973 174.700 0.207 0.000 1.131 155 T CA 0.916 63.108 62.100 0.153 0.000 1.074 155 T CB -0.638 68.346 68.868 0.192 0.000 0.944 155 T HN 0.390 nan 8.240 nan 0.000 0.516 156 F N -1.979 118.017 119.950 0.077 0.000 2.828 156 F HA 0.541 5.025 4.527 -0.071 0.000 0.368 156 F C -0.133 175.711 175.800 0.073 0.000 0.877 156 F CA -1.778 56.258 58.000 0.060 0.000 1.071 156 F CB 0.197 39.222 39.000 0.042 0.000 1.006 156 F HN 0.021 nan 8.300 nan 0.000 0.598 157 F N 3.854 123.338 119.950 -0.777 0.000 2.438 157 F HA 0.410 4.893 4.527 -0.073 0.000 0.360 157 F C 1.451 177.144 175.800 -0.178 0.000 1.118 157 F CA 0.241 57.956 58.000 -0.475 0.000 1.164 157 F CB 1.305 39.833 39.000 -0.787 0.000 1.131 157 F HN 0.231 nan 8.300 nan 0.000 0.527 158 T N 1.259 115.554 114.554 -0.432 0.000 3.023 158 T HA 0.259 4.565 4.350 -0.073 0.000 0.253 158 T C 0.650 175.163 174.700 -0.312 0.000 1.038 158 T CA -0.216 61.743 62.100 -0.235 0.000 0.962 158 T CB -0.129 68.649 68.868 -0.150 0.000 1.018 158 T HN 0.381 nan 8.240 nan 0.000 0.521 159 K N 2.060 122.039 120.400 -0.702 0.000 2.107 159 K HA 0.402 4.678 4.320 -0.073 0.000 0.251 159 K C -2.786 173.771 176.600 -0.071 0.000 1.012 159 K CA -2.221 53.803 56.287 -0.437 0.000 0.920 159 K CB 0.075 32.243 32.500 -0.552 0.000 1.033 159 K HN 0.025 nan 8.250 nan 0.000 0.478 160 P HA -0.052 nan 4.420 nan 0.000 0.260 160 P C -1.244 176.199 177.300 0.237 0.000 1.185 160 P CA 0.210 63.366 63.100 0.094 0.000 0.763 160 P CB 0.325 32.029 31.700 0.008 0.000 0.776 161 L N 4.049 125.398 121.223 0.210 0.000 2.436 161 L HA 0.815 5.111 4.340 -0.073 0.000 0.268 161 L C -0.184 176.600 176.870 -0.143 0.000 0.974 161 L CA -0.180 54.724 54.840 0.106 0.000 0.826 161 L CB 2.014 44.126 42.059 0.087 0.000 1.291 161 L HN 0.474 nan 8.230 nan 0.000 0.406 162 G N 2.761 111.284 108.800 -0.462 0.000 2.600 162 G HA2 0.677 4.593 3.960 -0.073 0.000 0.303 162 G HA3 0.677 4.593 3.960 -0.073 0.000 0.303 162 G C -1.481 173.100 174.900 -0.533 0.000 1.253 162 G CA -0.353 44.063 45.100 -1.140 0.000 0.974 162 G HN 0.943 nan 8.290 nan 0.000 0.483 163 V N -1.659 118.036 119.914 -0.364 0.000 2.540 163 V HA 0.771 4.847 4.120 -0.073 0.000 0.302 163 V C -0.562 175.525 176.094 -0.011 0.000 1.035 163 V CA -1.503 60.721 62.300 -0.126 0.000 0.873 163 V CB 1.569 33.350 31.823 -0.071 0.000 0.992 163 V HN 0.635 nan 8.190 nan 0.000 0.428 164 K N 4.675 125.096 120.400 0.035 0.000 2.262 164 K HA 0.652 4.928 4.320 -0.073 0.000 0.282 164 K C -0.946 175.679 176.600 0.041 0.000 1.066 164 K CA -0.238 56.096 56.287 0.078 0.000 0.901 164 K CB 0.436 32.984 32.500 0.080 0.000 1.089 164 K HN 0.866 nan 8.250 nan 0.000 0.476 165 L N 6.784 128.044 121.223 0.061 0.000 2.334 165 L HA 0.627 4.923 4.340 -0.073 0.000 0.272 165 L C -1.950 174.893 176.870 -0.044 0.000 1.020 165 L CA -2.388 52.478 54.840 0.043 0.000 0.812 165 L CB 1.842 44.007 42.059 0.176 0.000 1.264 165 L HN 0.634 nan 8.230 nan 0.000 0.439 166 P HA 0.267 nan 4.420 nan 0.000 0.278 166 P C -2.791 174.274 177.300 -0.393 0.000 1.258 166 P CA -1.992 60.905 63.100 -0.338 0.000 0.811 166 P CB 0.393 31.655 31.700 -0.731 0.000 1.063 167 P HA 0.195 nan 4.420 nan 0.000 0.279 167 P C -1.119 175.846 177.300 -0.557 0.000 1.239 167 P CA 0.233 63.156 63.100 -0.295 0.000 0.789 167 P CB 0.318 31.908 31.700 -0.184 0.000 0.933 168 Y N 0.872 120.956 120.300 -0.361 0.000 2.487 168 Y HA 0.416 4.943 4.550 -0.038 0.000 0.337 168 Y C 0.825 176.268 175.900 -0.761 0.000 1.076 168 Y CA -0.415 57.430 58.100 -0.424 0.000 1.115 168 Y CB 1.295 39.289 38.460 -0.777 0.000 1.235 168 Y HN 0.230 nan 8.280 nan 0.000 0.468 169 F N -0.872 119.154 119.950 0.127 0.000 2.838 169 F HA 0.212 4.693 4.527 -0.076 0.000 0.329 169 F C -0.135 175.689 175.800 0.040 0.000 1.116 169 F CA -0.420 57.648 58.000 0.113 0.000 1.155 169 F CB 0.866 39.915 39.000 0.082 0.000 1.106 169 F HN 0.345 nan 8.300 nan 0.000 0.538 170 D N 0.974 121.399 120.400 0.042 0.000 2.629 170 D HA 0.296 4.892 4.640 -0.073 0.000 0.250 170 D C 0.973 177.234 176.300 -0.064 0.000 1.126 170 D CA -0.185 53.746 54.000 -0.115 0.000 0.852 170 D CB 1.936 42.419 40.800 -0.529 0.000 1.335 170 D HN 0.064 nan 8.370 nan 0.000 0.518 171 L N 2.713 123.983 121.223 0.078 0.000 2.127 171 L HA -0.151 4.146 4.340 -0.073 0.000 0.211 171 L C 2.330 179.250 176.870 0.082 0.000 1.089 171 L CA 0.779 55.732 54.840 0.188 0.000 0.757 171 L CB -0.193 41.929 42.059 0.105 0.000 0.899 171 L HN 0.366 nan 8.230 nan 0.000 0.434 172 V N -0.713 119.190 119.914 -0.019 0.000 2.490 172 V HA -0.295 3.782 4.120 -0.073 0.000 0.250 172 V C 2.257 178.347 176.094 -0.007 0.000 1.061 172 V CA 1.687 63.979 62.300 -0.014 0.000 1.064 172 V CB -0.838 30.981 31.823 -0.006 0.000 0.670 172 V HN 0.518 nan 8.190 nan 0.000 0.461 173 H N -1.527 117.447 119.070 -0.159 0.000 2.389 173 H HA -0.135 4.359 4.556 -0.104 0.000 0.299 173 H C 2.251 177.234 175.328 -0.576 0.000 1.081 173 H CA 1.557 57.394 56.048 -0.351 0.000 1.345 173 H CB -0.079 29.582 29.762 -0.169 0.000 1.393 173 H HN 0.393 nan 8.280 nan 0.000 0.520 174 F N 1.217 121.026 119.950 -0.235 0.000 2.186 174 F HA -0.173 4.307 4.527 -0.078 0.000 0.299 174 F C 2.115 177.762 175.800 -0.255 0.000 1.090 174 F CA 0.975 58.728 58.000 -0.412 0.000 1.307 174 F CB -0.215 38.514 39.000 -0.452 0.000 1.019 174 F HN 0.127 nan 8.300 nan 0.000 0.489 175 D N 0.303 120.698 120.400 -0.009 0.000 2.097 175 D HA -0.149 4.447 4.640 -0.073 0.000 0.195 175 D C 2.531 178.774 176.300 -0.096 0.000 0.989 175 D CA 1.310 55.290 54.000 -0.033 0.000 0.827 175 D CB -0.488 40.294 40.800 -0.032 0.000 0.966 175 D HN 0.229 nan 8.370 nan 0.000 0.456 176 I N 0.597 121.038 120.570 -0.216 0.000 2.163 176 I HA -0.260 3.866 4.170 -0.073 0.000 0.243 176 I C 2.449 178.371 176.117 -0.325 0.000 1.085 176 I CA 0.823 61.915 61.300 -0.348 0.000 1.347 176 I CB -0.154 37.430 38.000 -0.693 0.000 1.044 176 I HN -0.014 nan 8.210 nan 0.000 0.408 177 M N 0.271 119.662 119.600 -0.348 0.000 2.117 177 M HA -0.147 4.290 4.480 -0.073 0.000 0.262 177 M C 2.590 178.958 176.300 0.112 0.000 1.065 177 M CA 1.904 57.148 55.300 -0.092 0.000 1.114 177 M CB -1.310 31.294 32.600 0.007 0.000 1.361 177 M HN 0.307 nan 8.290 nan 0.000 0.408 178 A N -0.247 122.688 122.820 0.192 0.000 1.902 178 A HA -0.208 4.068 4.320 -0.073 0.000 0.217 178 A C 2.132 179.750 177.584 0.056 0.000 1.181 178 A CA 1.981 54.139 52.037 0.202 0.000 0.623 178 A CB -0.769 18.352 19.000 0.201 0.000 0.818 178 A HN 0.604 nan 8.150 nan 0.000 0.443 179 E N -0.198 120.000 120.200 -0.004 0.000 2.106 179 E HA -0.156 4.151 4.350 -0.073 0.000 0.192 179 E C 1.868 178.427 176.600 -0.067 0.000 0.984 179 E CA 1.169 57.540 56.400 -0.048 0.000 0.806 179 E CB -0.217 29.446 29.700 -0.063 0.000 0.750 179 E HN 0.668 nan 8.360 nan 0.000 0.458 180 I N 0.845 121.394 120.570 -0.035 0.000 2.179 180 I HA -0.292 3.835 4.170 -0.073 0.000 0.242 180 I C 2.385 178.512 176.117 0.017 0.000 1.088 180 I CA 0.971 62.273 61.300 0.003 0.000 1.357 180 I CB -0.192 37.867 38.000 0.097 0.000 1.051 180 I HN 0.200 nan 8.210 nan 0.000 0.409 181 L N 0.302 121.581 121.223 0.093 0.000 2.141 181 L HA -0.163 4.134 4.340 -0.073 0.000 0.209 181 L C 2.003 178.881 176.870 0.014 0.000 1.094 181 L CA 0.908 55.840 54.840 0.152 0.000 0.763 181 L CB -0.763 41.355 42.059 0.099 0.000 0.908 181 L HN 0.299 nan 8.230 nan 0.000 0.437 182 N N 0.645 119.309 118.700 -0.060 0.000 2.519 182 N HA -0.181 4.515 4.740 -0.073 0.000 0.186 182 N C 1.752 177.134 175.510 -0.215 0.000 1.062 182 N CA 0.892 53.881 53.050 -0.102 0.000 0.910 182 N CB -0.077 38.367 38.487 -0.073 0.000 0.958 182 N HN 0.620 nan 8.380 nan 0.000 0.445 183 Q N -1.053 118.503 119.800 -0.407 0.000 2.451 183 Q HA 0.059 4.355 4.340 -0.073 0.000 0.206 183 Q C -0.439 175.150 176.000 -0.686 0.000 0.947 183 Q CA 0.410 55.869 55.803 -0.574 0.000 0.937 183 Q CB 0.068 28.360 28.738 -0.744 0.000 1.025 183 Q HN 0.043 nan 8.270 nan 0.000 0.511 184 F N 1.816 121.593 119.950 -0.287 0.000 2.523 184 F HA 0.428 4.911 4.527 -0.073 0.000 0.329 184 F C -2.120 173.313 175.800 -0.611 0.000 1.061 184 F CA -3.269 54.365 58.000 -0.610 0.000 0.967 184 F CB 1.102 39.531 39.000 -0.953 0.000 1.218 184 F HN -0.139 nan 8.300 nan 0.000 0.480 185 P HA 0.145 nan 4.420 nan 0.000 0.212 185 P C -0.374 176.826 177.300 -0.165 0.000 1.816 185 P CA 0.254 63.201 63.100 -0.254 0.000 0.944 185 P CB 0.035 31.659 31.700 -0.126 0.000 1.896 186 L N 0.688 121.812 121.223 -0.165 0.000 2.453 186 L HA 0.053 4.349 4.340 -0.073 0.000 0.272 186 L C 1.646 178.539 176.870 0.038 0.000 1.182 186 L CA 0.367 55.233 54.840 0.044 0.000 0.858 186 L CB 0.620 42.714 42.059 0.057 0.000 1.120 186 L HN 0.097 nan 8.230 nan 0.000 0.474 187 T N 2.650 117.239 114.554 0.059 0.000 2.894 187 T HA 0.018 4.324 4.350 -0.073 0.000 0.258 187 T C -0.555 174.230 174.700 0.141 0.000 1.043 187 T CA 1.014 63.148 62.100 0.056 0.000 1.141 187 T CB 0.029 68.954 68.868 0.095 0.000 0.873 187 T HN 0.634 nan 8.240 nan 0.000 0.449 188 Y N -1.907 118.438 120.300 0.076 0.000 2.713 188 Y HA 0.674 5.180 4.550 -0.072 0.000 0.335 188 Y C -1.921 174.059 175.900 0.133 0.000 1.222 188 Y CA -1.751 56.433 58.100 0.140 0.000 1.061 188 Y CB 0.898 39.556 38.460 0.330 0.000 1.314 188 Y HN -0.277 nan 8.280 nan 0.000 0.453 189 V N 2.505 122.638 119.914 0.365 0.000 2.604 189 V HA 0.449 4.525 4.120 -0.073 0.000 0.305 189 V C -1.139 175.181 176.094 0.376 0.000 1.043 189 V CA -0.762 61.638 62.300 0.166 0.000 0.888 189 V CB 1.766 33.529 31.823 -0.100 0.000 0.995 189 V HN 0.768 nan 8.190 nan 0.000 0.429 190 N N 2.676 121.567 118.700 0.318 0.000 2.479 190 N HA 0.397 5.094 4.740 -0.073 0.000 0.261 190 N C -1.063 174.562 175.510 0.192 0.000 0.979 190 N CA -0.102 53.121 53.050 0.288 0.000 0.930 190 N CB 1.732 40.428 38.487 0.348 0.000 1.172 190 N HN 0.601 nan 8.380 nan 0.000 0.499 191 S N 1.775 117.597 115.700 0.204 0.000 2.478 191 S HA 0.652 5.079 4.470 -0.073 0.000 0.312 191 S C -0.229 174.492 174.600 0.203 0.000 1.094 191 S CA -0.672 57.670 58.200 0.236 0.000 1.081 191 S CB 1.231 64.657 63.200 0.376 0.000 1.007 191 S HN 0.444 nan 8.310 nan 0.000 0.475 192 V N 1.145 121.160 119.914 0.169 0.000 3.102 192 V HA 0.692 4.769 4.120 -0.073 0.000 0.312 192 V C -0.155 175.996 176.094 0.094 0.000 1.135 192 V CA -1.110 61.270 62.300 0.133 0.000 1.022 192 V CB 1.830 33.726 31.823 0.122 0.000 1.056 192 V HN 0.698 nan 8.190 nan 0.000 0.436 193 N N 0.671 119.408 118.700 0.060 0.000 2.327 193 N HA 0.313 5.009 4.740 -0.073 0.000 0.257 193 N C 0.290 175.840 175.510 0.066 0.000 1.281 193 N CA -0.052 53.027 53.050 0.049 0.000 0.942 193 N CB 1.420 39.914 38.487 0.012 0.000 1.199 193 N HN 0.912 nan 8.380 nan 0.000 0.532 194 S N 0.269 116.010 115.700 0.068 0.000 2.573 194 S HA 0.155 4.581 4.470 -0.073 0.000 0.277 194 S C 0.624 175.286 174.600 0.104 0.000 1.346 194 S CA -0.324 57.928 58.200 0.085 0.000 1.034 194 S CB 0.199 63.443 63.200 0.072 0.000 0.879 194 S HN 0.347 nan 8.310 nan 0.000 0.528 195 I N 2.598 123.245 120.570 0.128 0.000 2.494 195 I HA 0.098 4.224 4.170 -0.073 0.000 0.289 195 I C 1.325 177.519 176.117 0.128 0.000 1.106 195 I CA -0.169 61.238 61.300 0.179 0.000 1.369 195 I CB -0.172 37.938 38.000 0.183 0.000 1.410 195 I HN 0.689 nan 8.210 nan 0.000 0.523 196 G N 5.195 114.091 108.800 0.160 0.000 2.491 196 G HA2 -0.025 3.891 3.960 -0.073 0.000 0.242 196 G HA3 -0.025 3.891 3.960 -0.073 0.000 0.242 196 G C 0.482 175.454 174.900 0.121 0.000 1.266 196 G CA -0.310 44.871 45.100 0.135 0.000 0.844 196 G HN 0.855 nan 8.290 nan 0.000 0.571 197 N N -0.385 118.395 118.700 0.133 0.000 2.699 197 N HA -0.150 4.546 4.740 -0.073 0.000 0.256 197 N C 0.784 176.395 175.510 0.169 0.000 0.993 197 N CA 1.134 54.312 53.050 0.213 0.000 0.759 197 N CB -0.872 37.758 38.487 0.238 0.000 0.906 197 N HN 0.907 nan 8.380 nan 0.000 0.541 198 G N -0.481 108.333 108.800 0.023 0.000 2.522 198 G HA2 0.651 4.567 3.960 -0.073 0.000 0.304 198 G HA3 0.651 4.567 3.960 -0.073 0.000 0.304 198 G C -0.389 174.361 174.900 -0.250 0.000 1.210 198 G CA -0.460 44.575 45.100 -0.108 0.000 0.960 198 G HN 0.216 nan 8.290 nan 0.000 0.497 199 L N -0.602 120.430 121.223 -0.317 0.000 2.408 199 L HA 0.788 5.084 4.340 -0.073 0.000 0.268 199 L C -1.720 175.040 176.870 -0.183 0.000 0.986 199 L CA -1.024 53.580 54.840 -0.393 0.000 0.820 199 L CB 1.988 43.660 42.059 -0.646 0.000 1.303 199 L HN 0.442 nan 8.230 nan 0.000 0.411 200 F N 5.179 124.986 119.950 -0.239 0.000 2.540 200 F HA 0.756 5.239 4.527 -0.074 0.000 0.317 200 F C -1.027 174.697 175.800 -0.127 0.000 1.104 200 F CA -0.578 57.327 58.000 -0.159 0.000 0.913 200 F CB 1.406 40.332 39.000 -0.124 0.000 1.170 200 F HN 0.336 nan 8.300 nan 0.000 0.450 201 I N 4.412 124.511 120.570 -0.786 0.000 2.509 201 I HA 0.250 4.376 4.170 -0.073 0.000 0.293 201 I C -1.149 174.695 176.117 -0.454 0.000 1.020 201 I CA -0.918 60.116 61.300 -0.443 0.000 1.088 201 I CB 1.869 39.670 38.000 -0.332 0.000 1.267 201 I HN 0.443 nan 8.210 nan 0.000 0.430 202 D N 8.304 128.619 120.400 -0.140 0.000 2.411 202 D HA 0.191 4.788 4.640 -0.073 0.000 0.225 202 D C -1.582 174.674 176.300 -0.074 0.000 1.156 202 D CA -2.276 51.700 54.000 -0.040 0.000 0.874 202 D CB 1.541 42.365 40.800 0.040 0.000 1.034 202 D HN 0.223 nan 8.370 nan 0.000 0.502 203 P HA -0.172 nan 4.420 nan 0.000 0.218 203 P C 1.062 178.339 177.300 -0.040 0.000 1.149 203 P CA 0.873 63.928 63.100 -0.075 0.000 0.817 203 P CB 0.651 32.304 31.700 -0.078 0.000 0.785 204 E N 1.134 121.321 120.200 -0.021 0.000 2.047 204 E HA -0.090 4.217 4.350 -0.073 0.000 0.191 204 E C 2.040 178.635 176.600 -0.009 0.000 0.987 204 E CA 1.605 57.999 56.400 -0.010 0.000 0.799 204 E CB -1.148 28.553 29.700 0.001 0.000 0.752 204 E HN 0.140 nan 8.360 nan 0.000 0.449 205 A N 0.169 122.986 122.820 -0.005 0.000 2.169 205 A HA 0.046 4.323 4.320 -0.073 0.000 0.212 205 A C 0.245 177.823 177.584 -0.011 0.000 1.153 205 A CA 0.764 52.800 52.037 -0.003 0.000 0.756 205 A CB -0.414 18.591 19.000 0.007 0.000 0.813 205 A HN 0.374 nan 8.150 nan 0.000 0.471 206 E N -0.189 119.997 120.200 -0.023 0.000 2.389 206 E HA -0.155 4.152 4.350 -0.073 0.000 0.243 206 E C -0.486 176.097 176.600 -0.028 0.000 1.154 206 E CA 0.520 56.901 56.400 -0.032 0.000 0.723 206 E CB -1.922 27.764 29.700 -0.023 0.000 1.261 206 E HN 0.571 nan 8.360 nan 0.000 0.390 207 S N -1.228 114.456 115.700 -0.027 0.000 2.685 207 S HA 0.635 5.061 4.470 -0.073 0.000 0.282 207 S C 0.122 174.710 174.600 -0.020 0.000 1.159 207 S CA -0.536 57.654 58.200 -0.016 0.000 0.833 207 S CB 2.071 65.273 63.200 0.003 0.000 1.151 207 S HN 0.336 nan 8.310 nan 0.000 0.485 208 V N -0.030 119.879 119.914 -0.007 0.000 3.336 208 V HA 0.588 4.664 4.120 -0.073 0.000 0.304 208 V C 1.065 177.184 176.094 0.041 0.000 1.073 208 V CA 0.027 62.328 62.300 0.000 0.000 1.074 208 V CB 0.648 32.471 31.823 0.001 0.000 1.161 208 V HN 1.027 nan 8.190 nan 0.000 0.460 209 V N -0.621 119.337 119.914 0.074 0.000 3.605 209 V HA 0.449 4.526 4.120 -0.073 0.000 0.284 209 V C 0.579 176.694 176.094 0.036 0.000 1.386 209 V CA 0.597 62.942 62.300 0.076 0.000 1.053 209 V CB -0.917 30.986 31.823 0.134 0.000 0.857 209 V HN 0.867 nan 8.190 nan 0.000 0.436 210 I N -2.709 117.880 120.570 0.032 0.000 2.646 210 I HA 0.605 4.732 4.170 -0.073 0.000 0.299 210 I C 0.946 177.089 176.117 0.043 0.000 1.036 210 I CA -0.930 60.387 61.300 0.029 0.000 1.074 210 I CB 2.295 40.305 38.000 0.017 0.000 1.258 210 I HN -0.065 nan 8.210 nan 0.000 0.430 211 K N 2.830 123.256 120.400 0.043 0.000 2.062 211 K HA 0.235 4.511 4.320 -0.073 0.000 0.205 211 K C -1.562 175.069 176.600 0.051 0.000 1.051 211 K CA 0.478 56.792 56.287 0.044 0.000 0.941 211 K CB -0.853 31.669 32.500 0.037 0.000 0.719 211 K HN 0.561 nan 8.250 nan 0.000 0.440 212 P HA 0.028 nan 4.420 nan 0.000 0.269 212 P C -1.149 176.198 177.300 0.079 0.000 1.215 212 P CA 0.288 63.422 63.100 0.056 0.000 0.780 212 P CB 0.536 32.268 31.700 0.053 0.000 0.898 213 K N 1.458 121.896 120.400 0.064 0.000 3.177 213 K HA -0.271 4.005 4.320 -0.073 0.000 0.266 213 K C -0.228 176.458 176.600 0.144 0.000 0.937 213 K CA 0.796 57.123 56.287 0.067 0.000 0.702 213 K CB -1.799 30.743 32.500 0.070 0.000 1.365 213 K HN 0.580 nan 8.250 nan 0.000 0.466 214 D N -1.708 118.768 120.400 0.126 0.000 2.882 214 D HA -0.236 4.360 4.640 -0.073 0.000 0.229 214 D C 0.960 177.416 176.300 0.260 0.000 1.167 214 D CA 1.867 55.974 54.000 0.177 0.000 0.759 214 D CB -1.286 39.618 40.800 0.174 0.000 1.088 214 D HN 0.875 nan 8.370 nan 0.000 0.425 215 G N -1.167 107.748 108.800 0.192 0.000 2.195 215 G HA2 -0.328 3.589 3.960 -0.073 0.000 0.246 215 G HA3 -0.328 3.589 3.960 -0.073 0.000 0.246 215 G C 0.183 175.124 174.900 0.068 0.000 0.984 215 G CA 0.059 45.221 45.100 0.103 0.000 0.633 215 G HN 0.329 nan 8.290 nan 0.000 0.525 216 F N 1.644 121.595 119.950 0.002 0.000 2.456 216 F HA 0.583 5.065 4.527 -0.074 0.000 0.358 216 F C 1.110 176.909 175.800 -0.001 0.000 1.095 216 F CA 0.616 58.615 58.000 -0.003 0.000 1.216 216 F CB 1.579 40.576 39.000 -0.004 0.000 1.125 216 F HN 0.360 nan 8.300 nan 0.000 0.549 217 G N 1.033 109.898 108.800 0.108 0.000 2.649 217 G HA2 0.514 4.431 3.960 -0.073 0.000 0.290 217 G HA3 0.514 4.431 3.960 -0.073 0.000 0.290 217 G C -0.841 174.082 174.900 0.038 0.000 1.426 217 G CA -0.658 44.483 45.100 0.068 0.000 0.794 217 G HN 0.827 nan 8.290 nan 0.000 0.483 218 G N -0.403 108.420 108.800 0.039 0.000 2.406 218 G HA2 0.458 4.374 3.960 -0.073 0.000 0.251 218 G HA3 0.458 4.374 3.960 -0.073 0.000 0.251 218 G C -0.097 174.805 174.900 0.003 0.000 1.271 218 G CA -0.232 44.890 45.100 0.037 0.000 0.859 218 G HN 0.430 nan 8.290 nan 0.000 0.540 219 I N 1.848 122.419 120.570 0.002 0.000 2.359 219 I HA 0.546 4.672 4.170 -0.073 0.000 0.294 219 I C 0.855 177.006 176.117 0.056 0.000 0.987 219 I CA -0.361 60.924 61.300 -0.026 0.000 1.225 219 I CB 0.849 38.778 38.000 -0.118 0.000 1.366 219 I HN 0.549 nan 8.210 nan 0.000 0.466 220 G N 2.424 111.278 108.800 0.089 0.000 2.730 220 G HA2 0.755 4.671 3.960 -0.073 0.000 0.289 220 G HA3 0.755 4.671 3.960 -0.073 0.000 0.289 220 G C -0.274 174.730 174.900 0.173 0.000 1.341 220 G CA -0.224 44.952 45.100 0.127 0.000 0.932 220 G HN 1.028 nan 8.290 nan 0.000 0.481 221 G N -1.017 107.866 108.800 0.140 0.000 2.545 221 G HA2 0.307 4.223 3.960 -0.073 0.000 0.216 221 G HA3 0.307 4.223 3.960 -0.073 0.000 0.216 221 G C 1.324 176.285 174.900 0.102 0.000 1.314 221 G CA 0.883 46.045 45.100 0.105 0.000 0.906 221 G HN 1.952 nan 8.290 nan 0.000 0.563 222 A N -1.408 121.420 122.820 0.014 0.000 1.978 222 A HA 0.062 4.338 4.320 -0.073 0.000 0.220 222 A C 2.081 179.697 177.584 0.053 0.000 1.170 222 A CA 2.722 54.755 52.037 -0.007 0.000 0.636 222 A CB -0.655 18.285 19.000 -0.100 0.000 0.810 222 A HN 1.088 nan 8.150 nan 0.000 0.448 223 Y N 0.208 120.536 120.300 0.047 0.000 2.193 223 Y HA -0.203 4.304 4.550 -0.073 0.000 0.285 223 Y C 2.115 178.063 175.900 0.080 0.000 1.166 223 Y CA 1.650 59.785 58.100 0.057 0.000 1.181 223 Y CB -0.419 38.072 38.460 0.051 0.000 0.976 223 Y HN 0.566 nan 8.280 nan 0.000 0.520 224 I N -2.633 118.098 120.570 0.268 0.000 3.956 224 I HA 0.159 4.286 4.170 -0.073 0.000 0.333 224 I C 1.908 178.129 176.117 0.174 0.000 1.302 224 I CA 0.311 61.738 61.300 0.212 0.000 1.122 224 I CB -0.116 38.003 38.000 0.198 0.000 1.013 224 I HN -0.066 nan 8.210 nan 0.000 0.405 225 K N 2.102 122.592 120.400 0.150 0.000 2.063 225 K HA -0.059 4.218 4.320 -0.073 0.000 0.208 225 K C -0.556 176.092 176.600 0.079 0.000 1.048 225 K CA 1.862 58.223 56.287 0.124 0.000 0.928 225 K CB -0.818 31.744 32.500 0.104 0.000 0.713 225 K HN 0.304 nan 8.250 nan 0.000 0.442 226 P HA -0.113 nan 4.420 nan 0.000 0.215 226 P C 0.877 178.225 177.300 0.080 0.000 1.153 226 P CA 1.470 64.612 63.100 0.070 0.000 0.853 226 P CB 0.041 31.796 31.700 0.092 0.000 0.788 227 T N -0.855 113.774 114.554 0.126 0.000 2.777 227 T HA -0.087 4.220 4.350 -0.073 0.000 0.266 227 T C 1.875 176.628 174.700 0.088 0.000 1.040 227 T CA 1.525 63.698 62.100 0.122 0.000 1.141 227 T CB -0.900 68.085 68.868 0.195 0.000 0.868 227 T HN 0.023 nan 8.240 nan 0.000 0.444 228 A N 1.391 124.278 122.820 0.112 0.000 1.877 228 A HA -0.005 4.272 4.320 -0.073 0.000 0.216 228 A C 2.298 179.917 177.584 0.059 0.000 1.186 228 A CA 1.267 53.393 52.037 0.148 0.000 0.620 228 A CB -0.916 18.231 19.000 0.244 0.000 0.822 228 A HN 0.466 nan 8.150 nan 0.000 0.443 229 L N -0.776 120.390 121.223 -0.096 0.000 2.046 229 L HA -0.209 4.088 4.340 -0.073 0.000 0.208 229 L C 3.104 179.915 176.870 -0.098 0.000 1.077 229 L CA 1.084 55.790 54.840 -0.223 0.000 0.747 229 L CB -0.613 41.307 42.059 -0.232 0.000 0.896 229 L HN 0.447 nan 8.230 nan 0.000 0.432 230 A N 0.039 122.832 122.820 -0.044 0.000 1.902 230 A HA -0.223 4.054 4.320 -0.073 0.000 0.217 230 A C 2.114 179.627 177.584 -0.118 0.000 1.181 230 A CA 1.894 53.894 52.037 -0.062 0.000 0.623 230 A CB -0.649 18.354 19.000 0.004 0.000 0.818 230 A HN 0.481 nan 8.150 nan 0.000 0.443 231 N N -0.083 118.642 118.700 0.041 0.000 2.142 231 N HA -0.114 4.582 4.740 -0.073 0.000 0.186 231 N C 1.775 177.386 175.510 0.169 0.000 1.023 231 N CA 1.582 54.735 53.050 0.172 0.000 0.852 231 N CB -0.187 38.534 38.487 0.391 0.000 0.998 231 N HN 0.282 nan 8.380 nan 0.000 0.424 232 V N 1.621 121.633 119.914 0.164 0.000 2.295 232 V HA -0.221 3.856 4.120 -0.073 0.000 0.246 232 V C 2.501 178.660 176.094 0.108 0.000 1.049 232 V CA 1.542 63.954 62.300 0.187 0.000 1.024 232 V CB -0.417 31.491 31.823 0.142 0.000 0.648 232 V HN 0.201 nan 8.190 nan 0.000 0.447 233 R N 0.854 121.342 120.500 -0.020 0.000 2.081 233 R HA -0.064 4.233 4.340 -0.073 0.000 0.235 233 R C 2.155 178.401 176.300 -0.089 0.000 1.131 233 R CA 1.879 57.958 56.100 -0.034 0.000 0.960 233 R CB -0.995 29.253 30.300 -0.088 0.000 0.856 233 R HN 0.450 nan 8.270 nan 0.000 0.436 234 A N -0.705 121.903 122.820 -0.354 0.000 1.933 234 A HA -0.097 4.179 4.320 -0.073 0.000 0.218 234 A C 1.972 179.288 177.584 -0.448 0.000 1.175 234 A CA 1.352 52.990 52.037 -0.666 0.000 0.628 234 A CB -0.665 17.280 19.000 -1.759 0.000 0.814 234 A HN 0.365 nan 8.150 nan 0.000 0.444 235 F N -2.232 117.636 119.950 -0.137 0.000 2.293 235 F HA 0.002 4.480 4.527 -0.083 0.000 0.297 235 F C 2.080 177.927 175.800 0.079 0.000 1.089 235 F CA 0.681 58.707 58.000 0.044 0.000 1.377 235 F CB -0.803 38.295 39.000 0.163 0.000 1.051 235 F HN 0.414 nan 8.300 nan 0.000 0.511 236 Y N 1.293 121.677 120.300 0.140 0.000 2.207 236 Y HA -0.249 4.258 4.550 -0.072 0.000 0.287 236 Y C 2.587 178.507 175.900 0.035 0.000 1.156 236 Y CA 1.981 60.129 58.100 0.079 0.000 1.182 236 Y CB -0.870 37.599 38.460 0.016 0.000 0.979 236 Y HN 0.099 nan 8.280 nan 0.000 0.521 237 T N -2.853 111.670 114.554 -0.052 0.000 3.129 237 T HA 0.167 4.473 4.350 -0.073 0.000 0.251 237 T C 1.535 176.174 174.700 -0.102 0.000 1.117 237 T CA 0.359 62.371 62.100 -0.146 0.000 1.034 237 T CB -0.032 68.786 68.868 -0.084 0.000 0.968 237 T HN 0.348 nan 8.240 nan 0.000 0.526 238 R N -0.451 120.029 120.500 -0.034 0.000 2.342 238 R HA 0.439 4.735 4.340 -0.073 0.000 0.204 238 R C 0.206 176.535 176.300 0.049 0.000 0.882 238 R CA -0.206 55.900 56.100 0.010 0.000 1.041 238 R CB 0.324 30.649 30.300 0.041 0.000 1.188 238 R HN 0.312 nan 8.270 nan 0.000 0.598 239 L N 3.313 124.591 121.223 0.093 0.000 2.417 239 L HA 0.157 4.453 4.340 -0.073 0.000 0.268 239 L C 0.290 177.162 176.870 0.003 0.000 1.158 239 L CA -0.365 54.523 54.840 0.079 0.000 0.819 239 L CB 0.624 42.759 42.059 0.126 0.000 1.112 239 L HN 0.093 nan 8.230 nan 0.000 0.458 240 K N 2.831 123.229 120.400 -0.004 0.000 2.355 240 K HA 0.134 4.410 4.320 -0.073 0.000 0.270 240 K C -1.892 174.698 176.600 -0.017 0.000 1.003 240 K CA -1.226 55.044 56.287 -0.027 0.000 0.957 240 K CB 0.357 32.836 32.500 -0.035 0.000 0.939 240 K HN 0.303 nan 8.250 nan 0.000 0.482 241 P HA -0.205 nan 4.420 nan 0.000 0.218 241 P C 0.261 177.568 177.300 0.011 0.000 1.146 241 P CA 1.417 64.512 63.100 -0.007 0.000 0.813 241 P CB 0.198 31.887 31.700 -0.018 0.000 0.778 242 E N -0.183 120.013 120.200 -0.006 0.000 2.265 242 E HA -0.016 4.290 4.350 -0.073 0.000 0.196 242 E C 0.913 177.514 176.600 0.001 0.000 0.996 242 E CA 0.560 56.952 56.400 -0.012 0.000 0.832 242 E CB -0.484 29.198 29.700 -0.029 0.000 0.756 242 E HN 0.401 nan 8.360 nan 0.000 0.491 243 I N 1.898 122.484 120.570 0.028 0.000 2.307 243 I HA 0.111 4.238 4.170 -0.073 0.000 0.289 243 I C 0.333 176.527 176.117 0.128 0.000 1.021 243 I CA -0.452 60.886 61.300 0.064 0.000 1.224 243 I CB 0.923 38.957 38.000 0.057 0.000 1.376 243 I HN -0.023 nan 8.210 nan 0.000 0.470 244 Q N 5.358 125.250 119.800 0.155 0.000 2.308 244 Q HA 0.630 4.926 4.340 -0.073 0.000 0.207 244 Q C -0.678 175.553 176.000 0.386 0.000 1.035 244 Q CA -0.563 55.397 55.803 0.261 0.000 1.008 244 Q CB 1.905 30.770 28.738 0.211 0.000 1.168 244 Q HN 0.527 nan 8.270 nan 0.000 0.565 245 I N 0.631 121.447 120.570 0.410 0.000 2.647 245 I HA 0.405 4.532 4.170 -0.073 0.000 0.295 245 I C -0.857 175.382 176.117 0.203 0.000 1.078 245 I CA -0.635 60.865 61.300 0.334 0.000 1.048 245 I CB 1.887 40.056 38.000 0.282 0.000 1.239 245 I HN 0.379 nan 8.210 nan 0.000 0.421 246 I N 3.754 124.394 120.570 0.116 0.000 2.378 246 I HA 0.422 4.548 4.170 -0.073 0.000 0.291 246 I C 0.405 176.513 176.117 -0.015 0.000 0.992 246 I CA -0.441 60.786 61.300 -0.121 0.000 1.154 246 I CB 1.830 39.672 38.000 -0.263 0.000 1.315 246 I HN 0.642 nan 8.210 nan 0.000 0.448 247 G N 3.896 112.650 108.800 -0.077 0.000 2.332 247 G HA2 0.618 4.534 3.960 -0.073 0.000 0.310 247 G HA3 0.618 4.534 3.960 -0.073 0.000 0.310 247 G C -0.617 174.130 174.900 -0.255 0.000 1.123 247 G CA -0.106 44.972 45.100 -0.036 0.000 0.873 247 G HN 0.515 nan 8.290 nan 0.000 0.460 248 T N -0.004 114.489 114.554 -0.101 0.000 2.916 248 T HA 0.753 5.059 4.350 -0.073 0.000 0.298 248 T C -0.067 174.664 174.700 0.052 0.000 1.031 248 T CA 0.189 62.237 62.100 -0.088 0.000 0.993 248 T CB 1.870 70.736 68.868 -0.004 0.000 1.045 248 T HN 1.693 nan 8.240 nan 0.000 0.454 249 G N 0.505 109.337 108.800 0.055 0.000 2.952 249 G HA2 0.450 4.366 3.960 -0.073 0.000 0.431 249 G HA3 0.450 4.366 3.960 -0.073 0.000 0.431 249 G C 0.568 175.604 174.900 0.226 0.000 1.325 249 G CA 0.027 45.226 45.100 0.166 0.000 1.146 249 G HN 1.567 nan 8.290 nan 0.000 0.581 250 G N 0.329 109.223 108.800 0.156 0.000 2.168 250 G HA2 -0.219 3.697 3.960 -0.073 0.000 0.257 250 G HA3 -0.219 3.697 3.960 -0.073 0.000 0.257 250 G C 0.541 175.522 174.900 0.136 0.000 0.997 250 G CA 0.591 45.777 45.100 0.143 0.000 0.708 250 G HN 1.515 nan 8.290 nan 0.000 0.520 251 I N 0.432 121.068 120.570 0.110 0.000 2.322 251 I HA 0.324 4.451 4.170 -0.073 0.000 0.292 251 I C 1.153 177.297 176.117 0.044 0.000 1.060 251 I CA 0.298 61.658 61.300 0.099 0.000 1.309 251 I CB 1.255 39.295 38.000 0.067 0.000 1.415 251 I HN 0.364 nan 8.210 nan 0.000 0.492 252 E N 3.767 123.989 120.200 0.036 0.000 2.502 252 E HA 0.036 4.342 4.350 -0.073 0.000 0.206 252 E C 0.330 176.909 176.600 -0.034 0.000 0.821 252 E CA 0.174 56.563 56.400 -0.019 0.000 1.354 252 E CB 0.793 30.485 29.700 -0.014 0.000 1.336 252 E HN 0.692 nan 8.360 nan 0.000 0.675 253 T N -3.319 111.242 114.554 0.012 0.000 2.940 253 T HA 0.523 4.829 4.350 -0.073 0.000 0.288 253 T C 1.215 175.953 174.700 0.062 0.000 1.045 253 T CA -0.235 61.870 62.100 0.008 0.000 1.018 253 T CB 1.385 70.260 68.868 0.012 0.000 1.151 253 T HN 0.009 nan 8.240 nan 0.000 0.529 254 G N -0.570 108.260 108.800 0.051 0.000 2.432 254 G HA2 -0.195 3.721 3.960 -0.073 0.000 0.219 254 G HA3 -0.195 3.721 3.960 -0.073 0.000 0.219 254 G C 1.282 176.282 174.900 0.167 0.000 1.135 254 G CA 1.015 46.189 45.100 0.123 0.000 0.767 254 G HN 0.862 nan 8.290 nan 0.000 0.550 255 Q N 0.210 120.071 119.800 0.103 0.000 2.119 255 Q HA -0.123 4.173 4.340 -0.073 0.000 0.201 255 Q C 1.810 177.937 176.000 0.212 0.000 0.972 255 Q CA 1.525 57.405 55.803 0.129 0.000 0.847 255 Q CB -0.102 28.670 28.738 0.057 0.000 0.903 255 Q HN 0.363 nan 8.270 nan 0.000 0.433 256 D N 0.397 120.905 120.400 0.181 0.000 2.117 256 D HA -0.133 4.464 4.640 -0.073 0.000 0.197 256 D C 1.738 178.221 176.300 0.306 0.000 0.987 256 D CA 1.321 55.449 54.000 0.214 0.000 0.829 256 D CB -0.207 40.702 40.800 0.182 0.000 0.961 256 D HN 0.404 nan 8.370 nan 0.000 0.460 257 A N 0.734 123.746 122.820 0.320 0.000 1.877 257 A HA -0.171 4.106 4.320 -0.073 0.000 0.216 257 A C 2.104 179.895 177.584 0.345 0.000 1.186 257 A CA 0.962 53.212 52.037 0.355 0.000 0.620 257 A CB -1.060 18.251 19.000 0.518 0.000 0.822 257 A HN 0.212 nan 8.150 nan 0.000 0.443 258 F N 1.079 121.146 119.950 0.195 0.000 2.120 258 F HA -0.201 4.284 4.527 -0.071 0.000 0.300 258 F C 2.179 178.074 175.800 0.157 0.000 1.095 258 F CA 2.269 60.365 58.000 0.161 0.000 1.249 258 F CB -0.304 38.703 39.000 0.012 0.000 0.995 258 F HN 0.393 nan 8.300 nan 0.000 0.480 259 E N -1.192 119.113 120.200 0.176 0.000 2.077 259 E HA -0.240 4.066 4.350 -0.073 0.000 0.193 259 E C 2.231 178.795 176.600 -0.059 0.000 0.989 259 E CA 1.327 57.736 56.400 0.014 0.000 0.800 259 E CB -0.419 29.314 29.700 0.054 0.000 0.746 259 E HN 0.536 nan 8.360 nan 0.000 0.452 260 H N 0.393 119.459 119.070 -0.006 0.000 2.353 260 H HA -0.082 4.430 4.556 -0.073 0.000 0.300 260 H C 2.324 177.581 175.328 -0.118 0.000 1.090 260 H CA 1.129 57.152 56.048 -0.042 0.000 1.327 260 H CB 0.020 29.779 29.762 -0.005 0.000 1.383 260 H HN 0.150 nan 8.280 nan 0.000 0.508 261 L N 0.244 121.486 121.223 0.033 0.000 2.093 261 L HA -0.173 4.123 4.340 -0.073 0.000 0.208 261 L C 2.741 179.447 176.870 -0.275 0.000 1.085 261 L CA 0.580 55.373 54.840 -0.077 0.000 0.755 261 L CB -0.417 41.686 42.059 0.074 0.000 0.904 261 L HN 0.173 nan 8.230 nan 0.000 0.435 262 L N -0.950 120.124 121.223 -0.248 0.000 2.079 262 L HA -0.289 4.007 4.340 -0.073 0.000 0.210 262 L C 2.638 179.302 176.870 -0.345 0.000 1.081 262 L CA 1.206 55.870 54.840 -0.294 0.000 0.752 262 L CB -0.463 41.414 42.059 -0.303 0.000 0.896 262 L HN 0.440 nan 8.230 nan 0.000 0.433 263 C N -0.525 118.590 119.300 -0.309 0.000 2.432 263 C HA 0.036 4.452 4.460 -0.073 0.000 0.280 263 C C 1.846 176.493 174.990 -0.572 0.000 1.353 263 C CA 0.959 59.793 59.018 -0.307 0.000 1.766 263 C CB -0.848 26.768 27.740 -0.206 0.000 1.924 263 C HN 0.867 nan 8.230 nan 0.000 0.509 264 G N -1.251 107.069 108.800 -0.801 0.000 2.273 264 G HA2 0.145 4.061 3.960 -0.073 0.000 0.162 264 G HA3 0.145 4.061 3.960 -0.073 0.000 0.162 264 G C 0.091 174.688 174.900 -0.505 0.000 1.006 264 G CA 0.049 44.319 45.100 -1.384 0.000 0.704 264 G HN 0.762 nan 8.290 nan 0.000 0.487 265 A N 0.217 122.917 122.820 -0.199 0.000 2.445 265 A HA 0.675 4.952 4.320 -0.073 0.000 0.242 265 A C 1.322 178.964 177.584 0.097 0.000 1.075 265 A CA 1.590 53.637 52.037 0.016 0.000 0.777 265 A CB 0.517 19.541 19.000 0.039 0.000 1.013 265 A HN 0.500 nan 8.150 nan 0.000 0.493 266 T N 1.561 116.152 114.554 0.061 0.000 3.071 266 T HA 0.195 4.501 4.350 -0.073 0.000 0.239 266 T C 0.720 175.260 174.700 -0.267 0.000 0.997 266 T CA 0.438 62.520 62.100 -0.030 0.000 1.134 266 T CB -0.062 68.881 68.868 0.126 0.000 0.928 266 T HN 0.573 nan 8.240 nan 0.000 0.453 267 M N 1.302 120.617 119.600 -0.476 0.000 2.598 267 M HA 0.572 5.008 4.480 -0.073 0.000 0.317 267 M C -1.048 174.969 176.300 -0.471 0.000 1.201 267 M CA -0.837 54.071 55.300 -0.655 0.000 0.971 267 M CB 1.419 33.358 32.600 -1.101 0.000 1.657 267 M HN 0.064 nan 8.290 nan 0.000 0.470 268 L N 1.270 122.223 121.223 -0.451 0.000 2.410 268 L HA 0.493 4.789 4.340 -0.073 0.000 0.270 268 L C -0.539 176.216 176.870 -0.192 0.000 0.983 268 L CA -0.613 54.034 54.840 -0.323 0.000 0.822 268 L CB 2.257 44.116 42.059 -0.334 0.000 1.285 268 L HN 0.601 nan 8.230 nan 0.000 0.409 269 Q N 3.477 123.184 119.800 -0.155 0.000 2.342 269 Q HA 0.668 4.964 4.340 -0.073 0.000 0.267 269 Q C -1.161 174.844 176.000 0.010 0.000 1.038 269 Q CA -0.718 55.051 55.803 -0.057 0.000 0.832 269 Q CB 3.345 32.024 28.738 -0.098 0.000 1.323 269 Q HN 0.506 nan 8.270 nan 0.000 0.448 270 I N 1.046 121.664 120.570 0.079 0.000 2.389 270 I HA 0.360 4.487 4.170 -0.073 0.000 0.288 270 I C 0.533 176.677 176.117 0.044 0.000 0.999 270 I CA -0.337 60.987 61.300 0.040 0.000 1.129 270 I CB 1.702 39.683 38.000 -0.032 0.000 1.288 270 I HN 0.836 nan 8.210 nan 0.000 0.444 271 G N 2.878 111.708 108.800 0.049 0.000 2.534 271 G HA2 0.002 3.918 3.960 -0.073 0.000 0.224 271 G HA3 0.002 3.918 3.960 -0.073 0.000 0.224 271 G C 1.076 176.037 174.900 0.101 0.000 1.822 271 G CA 0.486 45.635 45.100 0.081 0.000 0.805 271 G HN 0.453 nan 8.290 nan 0.000 0.649 272 T N 2.207 116.828 114.554 0.111 0.000 2.624 272 T HA -0.194 4.113 4.350 -0.073 0.000 0.268 272 T C 2.687 177.447 174.700 0.101 0.000 1.041 272 T CA 2.324 64.502 62.100 0.131 0.000 1.159 272 T CB -0.599 68.332 68.868 0.105 0.000 0.863 272 T HN 0.419 nan 8.240 nan 0.000 0.434 273 A N 0.925 123.767 122.820 0.036 0.000 1.940 273 A HA -0.030 4.247 4.320 -0.073 0.000 0.219 273 A C 2.252 179.805 177.584 -0.053 0.000 1.176 273 A CA 1.491 53.518 52.037 -0.017 0.000 0.631 273 A CB -0.715 18.249 19.000 -0.061 0.000 0.814 273 A HN 0.440 nan 8.150 nan 0.000 0.446 274 L N -1.203 119.979 121.223 -0.069 0.000 2.109 274 L HA -0.120 4.176 4.340 -0.073 0.000 0.207 274 L C 2.280 179.139 176.870 -0.018 0.000 1.086 274 L CA 2.381 57.146 54.840 -0.124 0.000 0.760 274 L CB -0.787 41.196 42.059 -0.125 0.000 0.910 274 L HN 0.585 nan 8.230 nan 0.000 0.437 275 H N 0.338 119.382 119.070 -0.045 0.000 2.353 275 H HA -0.138 4.374 4.556 -0.073 0.000 0.300 275 H C 1.947 177.242 175.328 -0.054 0.000 1.090 275 H CA 2.003 58.010 56.048 -0.069 0.000 1.327 275 H CB 0.366 30.047 29.762 -0.136 0.000 1.383 275 H HN 0.420 nan 8.280 nan 0.000 0.508 276 K N -0.019 120.472 120.400 0.153 0.000 2.116 276 K HA -0.067 4.209 4.320 -0.073 0.000 0.203 276 K C 2.154 178.764 176.600 0.016 0.000 1.052 276 K CA 1.044 57.390 56.287 0.097 0.000 0.952 276 K CB 0.228 32.774 32.500 0.076 0.000 0.729 276 K HN 0.310 nan 8.250 nan 0.000 0.446 277 E N -0.009 120.172 120.200 -0.031 0.000 2.307 277 E HA 0.045 4.351 4.350 -0.073 0.000 0.195 277 E C 0.245 176.792 176.600 -0.088 0.000 0.975 277 E CA 0.391 56.749 56.400 -0.070 0.000 0.878 277 E CB 0.527 30.160 29.700 -0.113 0.000 0.845 277 E HN 0.306 nan 8.360 nan 0.000 0.488 278 G N 0.564 109.303 108.800 -0.102 0.000 2.756 278 G HA2 -0.187 3.729 3.960 -0.073 0.000 0.678 278 G HA3 -0.187 3.729 3.960 -0.073 0.000 0.678 278 G C -2.147 172.617 174.900 -0.228 0.000 1.349 278 G CA -0.397 44.630 45.100 -0.121 0.000 0.847 278 G HN 0.033 nan 8.290 nan 0.000 0.548 279 P HA 0.004 nan 4.420 nan 0.000 0.222 279 P C 1.992 179.264 177.300 -0.047 0.000 1.142 279 P CA 2.334 65.357 63.100 -0.128 0.000 0.788 279 P CB -0.022 31.596 31.700 -0.136 0.000 0.767 280 A N -0.607 122.156 122.820 -0.096 0.000 2.125 280 A HA -0.165 4.111 4.320 -0.073 0.000 0.219 280 A C 2.074 179.574 177.584 -0.140 0.000 1.156 280 A CA 0.826 52.818 52.037 -0.075 0.000 0.671 280 A CB -1.582 17.377 19.000 -0.068 0.000 0.794 280 A HN 0.234 nan 8.150 nan 0.000 0.459 281 I N -1.484 118.920 120.570 -0.277 0.000 2.264 281 I HA -0.268 3.858 4.170 -0.073 0.000 0.248 281 I C 1.984 177.830 176.117 -0.452 0.000 1.111 281 I CA 1.557 62.619 61.300 -0.396 0.000 1.382 281 I CB -0.139 37.538 38.000 -0.538 0.000 1.060 281 I HN 0.349 nan 8.210 nan 0.000 0.418 282 F N 1.137 120.973 119.950 -0.190 0.000 2.134 282 F HA -0.255 4.228 4.527 -0.073 0.000 0.299 282 F C 2.248 177.926 175.800 -0.203 0.000 1.097 282 F CA 1.976 59.838 58.000 -0.231 0.000 1.264 282 F CB -1.030 37.891 39.000 -0.133 0.000 1.001 282 F HN 0.189 nan 8.300 nan 0.000 0.479 283 D N -0.180 120.239 120.400 0.032 0.000 2.144 283 D HA -0.168 4.428 4.640 -0.073 0.000 0.199 283 D C 2.388 178.656 176.300 -0.053 0.000 0.984 283 D CA 1.048 55.050 54.000 0.003 0.000 0.834 283 D CB -0.075 40.730 40.800 0.008 0.000 0.955 283 D HN 0.103 nan 8.370 nan 0.000 0.465 284 R N 0.074 120.515 120.500 -0.099 0.000 2.070 284 R HA -0.070 4.226 4.340 -0.073 0.000 0.233 284 R C 2.490 178.706 176.300 -0.139 0.000 1.137 284 R CA 1.217 57.252 56.100 -0.108 0.000 0.945 284 R CB -0.535 29.692 30.300 -0.122 0.000 0.845 284 R HN 0.297 nan 8.270 nan 0.000 0.430 285 I N 0.613 121.036 120.570 -0.246 0.000 2.394 285 I HA -0.224 3.902 4.170 -0.073 0.000 0.251 285 I C 1.949 177.909 176.117 -0.261 0.000 1.136 285 I CA 1.042 62.151 61.300 -0.317 0.000 1.425 285 I CB 0.071 37.729 38.000 -0.570 0.000 1.079 285 I HN 0.312 nan 8.210 nan 0.000 0.425 286 I N 0.716 121.149 120.570 -0.229 0.000 2.179 286 I HA -0.328 3.798 4.170 -0.073 0.000 0.242 286 I C 2.379 178.539 176.117 0.072 0.000 1.088 286 I CA 1.486 62.804 61.300 0.030 0.000 1.357 286 I CB -0.314 37.738 38.000 0.086 0.000 1.051 286 I HN 0.134 nan 8.210 nan 0.000 0.409 287 K N 0.499 120.908 120.400 0.015 0.000 2.097 287 K HA -0.181 4.095 4.320 -0.073 0.000 0.206 287 K C 1.971 178.581 176.600 0.017 0.000 1.049 287 K CA 1.342 57.641 56.287 0.021 0.000 0.933 287 K CB -0.110 32.389 32.500 -0.001 0.000 0.717 287 K HN 0.380 nan 8.250 nan 0.000 0.442 288 E N 0.684 120.883 120.200 -0.001 0.000 2.072 288 E HA -0.190 4.116 4.350 -0.073 0.000 0.191 288 E C 1.967 178.584 176.600 0.029 0.000 0.985 288 E CA 0.804 57.202 56.400 -0.003 0.000 0.801 288 E CB -0.048 29.640 29.700 -0.020 0.000 0.750 288 E HN 0.098 nan 8.360 nan 0.000 0.452 289 L N 1.680 122.965 121.223 0.103 0.000 2.056 289 L HA -0.144 4.153 4.340 -0.073 0.000 0.207 289 L C 1.840 178.790 176.870 0.133 0.000 1.078 289 L CA 1.772 56.717 54.840 0.175 0.000 0.749 289 L CB -0.202 42.077 42.059 0.367 0.000 0.901 289 L HN 0.020 nan 8.230 nan 0.000 0.433 290 E N -0.695 119.584 120.200 0.130 0.000 2.110 290 E HA -0.277 4.029 4.350 -0.073 0.000 0.193 290 E C 1.955 178.581 176.600 0.044 0.000 0.988 290 E CA 1.147 57.612 56.400 0.109 0.000 0.804 290 E CB -0.037 29.725 29.700 0.102 0.000 0.745 290 E HN 0.527 nan 8.360 nan 0.000 0.458 291 E N 1.407 121.612 120.200 0.008 0.000 2.072 291 E HA -0.149 4.158 4.350 -0.073 0.000 0.191 291 E C 1.825 178.372 176.600 -0.089 0.000 0.985 291 E CA 0.979 57.358 56.400 -0.034 0.000 0.801 291 E CB -0.211 29.466 29.700 -0.038 0.000 0.750 291 E HN 0.250 nan 8.360 nan 0.000 0.452 292 I N -0.040 120.453 120.570 -0.128 0.000 2.226 292 I HA -0.279 3.847 4.170 -0.073 0.000 0.245 292 I C 2.475 178.415 176.117 -0.295 0.000 1.100 292 I CA 1.237 62.369 61.300 -0.279 0.000 1.374 292 I CB -0.255 37.489 38.000 -0.427 0.000 1.057 292 I HN 0.226 nan 8.210 nan 0.000 0.413 293 M N 0.012 119.533 119.600 -0.131 0.000 2.132 293 M HA -0.174 4.263 4.480 -0.073 0.000 0.263 293 M C 2.026 178.291 176.300 -0.059 0.000 1.065 293 M CA 1.556 56.854 55.300 -0.003 0.000 1.122 293 M CB -0.497 32.238 32.600 0.225 0.000 1.365 293 M HN 0.230 nan 8.290 nan 0.000 0.411 294 N N 0.119 118.796 118.700 -0.039 0.000 2.104 294 N HA -0.158 4.538 4.740 -0.073 0.000 0.190 294 N C 1.724 177.171 175.510 -0.104 0.000 1.024 294 N CA 1.179 54.203 53.050 -0.043 0.000 0.853 294 N CB -0.382 38.092 38.487 -0.022 0.000 1.008 294 N HN 0.360 nan 8.380 nan 0.000 0.424 295 Q N 0.851 120.563 119.800 -0.146 0.000 2.170 295 Q HA -0.031 4.265 4.340 -0.073 0.000 0.203 295 Q C 1.338 177.199 176.000 -0.232 0.000 0.976 295 Q CA 1.116 56.819 55.803 -0.166 0.000 0.858 295 Q CB -0.093 28.541 28.738 -0.175 0.000 0.907 295 Q HN 0.441 nan 8.270 nan 0.000 0.433 296 K N -1.080 119.100 120.400 -0.366 0.000 2.393 296 K HA 0.135 4.411 4.320 -0.073 0.000 0.193 296 K C 0.766 177.026 176.600 -0.566 0.000 1.026 296 K CA 0.482 56.419 56.287 -0.584 0.000 1.064 296 K CB 0.521 32.393 32.500 -1.046 0.000 0.833 296 K HN 0.297 nan 8.250 nan 0.000 0.521 297 G N 1.211 109.834 108.800 -0.295 0.000 2.147 297 G HA2 -0.250 3.667 3.960 -0.073 0.000 0.244 297 G HA3 -0.250 3.667 3.960 -0.073 0.000 0.244 297 G C -0.537 174.408 174.900 0.075 0.000 1.005 297 G CA -0.139 44.902 45.100 -0.098 0.000 0.713 297 G HN 0.145 nan 8.290 nan 0.000 0.515 298 Y N -0.010 120.342 120.300 0.086 0.000 2.308 298 Y HA 0.544 5.050 4.550 -0.072 0.000 0.329 298 Y C 1.412 177.399 175.900 0.145 0.000 1.111 298 Y CA -1.043 57.151 58.100 0.157 0.000 1.179 298 Y CB 1.277 39.896 38.460 0.265 0.000 1.201 298 Y HN 0.245 nan 8.280 nan 0.000 0.483 299 Q N 1.165 121.145 119.800 0.301 0.000 2.217 299 Q HA 0.196 4.492 4.340 -0.073 0.000 0.217 299 Q C -0.365 175.739 176.000 0.173 0.000 0.844 299 Q CA 0.031 55.952 55.803 0.196 0.000 0.957 299 Q CB 0.818 29.637 28.738 0.135 0.000 1.127 299 Q HN 0.682 nan 8.270 nan 0.000 0.503 300 S N -1.743 114.070 115.700 0.190 0.000 2.550 300 S HA 0.401 4.827 4.470 -0.073 0.000 0.270 300 S C 0.401 175.034 174.600 0.054 0.000 1.145 300 S CA -0.734 57.528 58.200 0.104 0.000 0.852 300 S CB 0.719 63.942 63.200 0.038 0.000 1.119 300 S HN 0.142 nan 8.310 nan 0.000 0.465 301 I N 1.472 121.999 120.570 -0.072 0.000 2.454 301 I HA -0.109 4.017 4.170 -0.073 0.000 0.254 301 I C 2.733 178.480 176.117 -0.617 0.000 1.156 301 I CA 1.394 62.426 61.300 -0.446 0.000 1.433 301 I CB -0.587 37.216 38.000 -0.328 0.000 1.082 301 I HN 0.892 nan 8.210 nan 0.000 0.432 302 A N 0.317 122.960 122.820 -0.294 0.000 2.070 302 A HA -0.219 4.058 4.320 -0.073 0.000 0.220 302 A C 1.793 179.250 177.584 -0.211 0.000 1.159 302 A CA 1.645 53.551 52.037 -0.218 0.000 0.656 302 A CB -0.464 18.466 19.000 -0.116 0.000 0.800 302 A HN 0.346 nan 8.150 nan 0.000 0.453 303 D N -1.026 119.240 120.400 -0.224 0.000 2.310 303 D HA -0.063 4.533 4.640 -0.073 0.000 0.212 303 D C 0.978 177.091 176.300 -0.312 0.000 0.965 303 D CA 1.489 55.349 54.000 -0.234 0.000 0.879 303 D CB -0.102 40.543 40.800 -0.258 0.000 0.921 303 D HN 0.769 nan 8.370 nan 0.000 0.510 304 F N -2.526 117.197 119.950 -0.378 0.000 2.974 304 F HA 0.210 4.693 4.527 -0.073 0.000 0.357 304 F C 0.408 176.074 175.800 -0.223 0.000 1.114 304 F CA -0.781 57.024 58.000 -0.325 0.000 1.099 304 F CB -0.744 38.036 39.000 -0.368 0.000 1.205 304 F HN -0.182 nan 8.300 nan 0.000 0.535 305 H N 2.523 121.195 119.070 -0.665 0.000 3.157 305 H HA 0.263 4.776 4.556 -0.073 0.000 0.299 305 H C 1.437 176.594 175.328 -0.284 0.000 0.961 305 H CA 1.715 57.464 56.048 -0.499 0.000 1.428 305 H CB 0.688 30.187 29.762 -0.437 0.000 1.459 305 H HN 0.742 nan 8.280 nan 0.000 0.566 306 G N 5.001 113.274 108.800 -0.879 0.000 2.175 306 G HA2 -0.332 3.585 3.960 -0.073 0.000 0.265 306 G HA3 -0.332 3.585 3.960 -0.073 0.000 0.265 306 G C 0.964 175.736 174.900 -0.213 0.000 0.979 306 G CA 0.667 45.348 45.100 -0.698 0.000 0.663 306 G HN 0.686 nan 8.290 nan 0.000 0.533 307 K N -0.378 119.928 120.400 -0.156 0.000 2.551 307 K HA 0.286 4.563 4.320 -0.073 0.000 0.204 307 K C 0.991 177.574 176.600 -0.028 0.000 1.033 307 K CA -0.474 55.787 56.287 -0.043 0.000 1.187 307 K CB 0.211 32.708 32.500 -0.004 0.000 0.900 307 K HN 0.399 nan 8.250 nan 0.000 0.499 308 L N 2.189 123.371 121.223 -0.068 0.000 2.601 308 L HA -0.072 4.224 4.340 -0.073 0.000 0.277 308 L C -0.351 176.515 176.870 -0.008 0.000 1.219 308 L CA 0.855 55.668 54.840 -0.046 0.000 0.915 308 L CB 0.150 42.165 42.059 -0.072 0.000 1.160 308 L HN -0.014 nan 8.230 nan 0.000 0.494 309 K N 3.832 124.237 120.400 0.009 0.000 2.172 309 K HA 0.415 4.691 4.320 -0.073 0.000 0.276 309 K C -0.074 176.532 176.600 0.011 0.000 1.013 309 K CA -0.599 55.698 56.287 0.017 0.000 0.913 309 K CB 1.163 33.681 32.500 0.030 0.000 1.055 309 K HN 0.702 nan 8.250 nan 0.000 0.461 310 S N 1.850 117.556 115.700 0.009 0.000 2.693 310 S HA 0.402 4.829 4.470 -0.073 0.000 0.276 310 S C 0.324 174.930 174.600 0.010 0.000 1.192 310 S CA -0.802 57.402 58.200 0.006 0.000 0.994 310 S CB 0.678 63.880 63.200 0.002 0.000 1.012 310 S HN 0.343 nan 8.310 nan 0.000 0.550 311 L N 0.000 121.228 121.223 0.008 0.000 2.949 311 L HA 0.000 4.296 4.340 -0.073 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.065 42.059 0.010 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502